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SAR and QSAR in Environmental Research

SAR and QSAR in Environmental Research

中文名称：SAR和QSAR在环境研究中

ISSN：1062-936X
出版周期：-

发文量：743

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1.QSAR modelling of larvicidal phytocompounds againstAedes aegyptiusing index of ideality of correlation

机译：幼稚病植物化上的QSAR建模措施抵押抗相关性的理想性指标
- 作者：Javidfar M.;Ahmadi S.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2020年第12期
- Aedes aegypti;
- larvicidal activity;
- phytocompounds;
- QSAR;
- IIC;
- molecular docking;
2.Docking assisted design of novel 4-adamantanyl-2-thiazolylimino-5-arylidene-4-thiazolidinones as potent NSAIDs

机译：对接设计的新型4-亚氨基烷基-2-噻唑胺-5-亚氨基-4-噻唑烷酮作为有效的NSAIDs
- 作者：Kouatly O.;Eleftheriou Ph.;Petrou A.;Hadjipavlou-Litina D.;Geronikaki A.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2018年第3期
- Pharmacophore;
- docking analysis;
- LOX;
- COX;
- anti-inflammatory;
3.Greener chemicals for the future: QSAR modelling of the PBT index using ETA descriptors

机译：绿色化学品未来：使用ETA描述符的PBT索引的QSAR建模
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2018年第6期
- QSAR;
- PBT;
- chemometrics;
- green chemicals and pharmaceuticals;
- validation;
4.Pharmacophore generation, atom-based 3D-QSAR and molecular dynamics simulation analyses of pyridine-3-carboxamide-6-yl-urea analogues as potential gyrase B inhibitors

机译：Pharmacophore生成，基于原子的3D-QSAR和吡啶-3-甲酰胺-6-基脲类似物的分子动力学模拟分析作为潜在的旋酶B抑制剂
- 作者：Azam M. A.;Thathan J.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2017年第6期
- GyrB;
- 3D-QSAR;
- MM-GBSA;
- Dynamics simulation;
- in silico HTVS;
5.Hydroxyethylamine derivatives as HIV-1 protease inhibitors: a predictive QSAR modelling study based on Monte Carlo optimization

机译：羟乙基胺衍生物作为HIV-1蛋白酶抑制剂：基于Monte Carlo优化的预测QSAR建模研究
- 作者：Bhargava S.;Adhikari N.;Amin S. A.;Das K.;Gayen S.;Jha T.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2017年第12期
- HIV-1 protease inhibitor;
- Monte Carlo optimization;
- QSAR;
- SMILES;
- GRAPH;
- hybrid descriptor;
6.Multiple target-based pharmacophore design from active site structures

机译：来自主动部位结构的多个基于目标的药种光学设计
- 作者：Kumar P.;Kaalia R.;Srinivasan A.;Ghosh I.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2018年第3期
- Ab initio drug design;
- pharmacophore;
- MIF;
- clique;
- receptor;
- ILP;
7.Insights into interaction mechanism of inhibitors E3T, E3H and E3B with CREB binding protein by using molecular dynamics simulations and MM-GBSA calculations

机译：利用分子动力学模拟和MM-GBSA计算，抑制剂E3T，E3H和E3b与CREB结合蛋白相互作用机理的见解
- 作者：Wu S. L.;Zhao J.;Sun H. B.;Li H. Y.;Yin Y. Y.;Zhang L. L.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第3期
- CREB binding protein;
- MM-GBSA;
- molecular dynamics simulations;
- principal component analysis;
- radial distribution function;
8.Synthesis and activity mechanism of some novel 2-substituted benzothiazoles as hGSTP1-1 enzyme inhibitors

机译：一些新型2-取代的苯并噻唑作为HGSTP1-1酶抑制剂的合成与活性机制
- 作者：Bolelli K.;Musdal Y.;Aki-Yalcin E.;Mannervik B.;Yalcin I.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2017年第12期
- Anticancer;
- benzothiazole;
- docking;
- hGSTP1-1;
- GSTs;
- pharmacophore;
9.Computational screening of natural and natural-like compounds to identify novel ligands for sigma-2 receptor

机译：基于天然和天然化合物的计算筛选，以鉴定Sigma-2受体的新型配体
- 作者：Afzal O.;Alamri M. A.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2020年第12期
- Sigma-2 receptor;
- pharmacophore;
- homology modelling;
- molecular dynamics simulation;
- docking;
10.Synthesis and receptor dependent 4D-QSAR studies of 4,5-dihydro-1,3,4-oxadiazole derivatives targeting cannabinoid receptor

机译：靶向大麻素受体的4,5-二氢-1,3,4-恶二唑衍生物的合成和受体依赖性4D-QSAR研究
- 作者：Hu Z. H.;Zhao T. S.;Liu H. Y.;Lin Q. X.;Tu G. G.;Yang B. W.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第3期
- Cannabinoid receptor;
- 4D-QSAR;
- synthesis;
- anticancer;
- 4;
- 5-dihydro-1;
- 3;
- 4-oxadiazole;
11.Computational identification of chemical compounds with potential anti-Chagas activity using a classification tree

机译：使用分类树用潜在的抗CHAGAS活性计算化学化合物的计算鉴定
- 作者：Castillo-Garit J. A.;Barigye S. J.;Pham-the H.;Perez-Donate V.;Torrens F.;Perez-Gimenez F.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第3期
- Anti-chagasic action;
- Chagas disease;
- classification tree;
- Trypanosoma cruzi;
- virtual screening;
12.Cell-based multi-target QSAR model for design of virtual versatile inhibitors of liver cancer cell lines

机译：基于细胞的多目标QSAR模型，用于肝癌细胞虚拟通用抑制剂的设计
- 作者：Kleandrova V. V.;Scotti M. T.;Scotti L.;Nayarisseri A.;Speck-Planche A.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2020年第12期
- Anticancer;
- artificial neural network;
- liver cancer;
- fragment;
- multi-target;
- QSAR;
- virtual design;
13.Endocrine disruption: the noise in available data adversely impacts the models' performance

机译：内分泌中断：可用数据中的噪声对模型的性能产生不利影响
- 作者：Lunghini F.;Marcou G.;Azam P.;Bonachera F.;Enrici M. H.;Van Miert E.;Varnek A.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第3期
- QSAR;
- QSPR;
- generative topographic mapping;
- oestrogen/androgen receptor;
- endocrine disruptors;
- REACH;
14.Exploring RdRp-remdesivir interactions to screen RdRp inhibitors for the management of novel coronavirus 2019-nCoV

机译：探索RDRP-REMDESIVIR与筛选RDRP抑制剂的相互作用，为新型冠状病毒2019-NCOV管理
- 作者：Singh P. K.;Pathania S.;Rawal R. K.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2020年第12期
- Remdesiviramp;
- 8211;
- RdRp complex;
- molecular docking;
- scoring refinement;
- molecular dynamics;
- COVID-19;
15.QSAR and molecular docking modelling of anti-leishmanial activities of organic selenium and tellurium compounds

机译：有机硒和碲化合物的抗利什曼活性QSAR和分子对接建模
- 作者：Cabrera N.;Mora J. R.;Marquez E.;Flores-Morales V.;Calle L.;Cortes E.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第3期
- Leishmaniasis;
- QSAR;
- docking analysis;
- protozoan parasites;
- organic selenium compounds;
16.Fish early life stage toxicity prediction from acute daphnid toxicity and quantum chemistry

机译：急性Daphnid毒性和量子化学的鱼早期寿命毒性预测
- 作者：Schmidt S.;Schindler M.;Faber D.;Hager J.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第3期
17.Identification of selective Lyn inhibitors from the chemical databases through integrated molecular modelling approaches

机译：通过集成分子建模方法鉴定化学数据库的选择性林抑制剂
- 作者：Shetve V. V.;Bhowmick S.;Alissa S. A.;Alothman Z. A.;Wabaidu S. M.;Asmary F. A.;Alhajri H. M.;Islam M. A.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第3期
- Lyn protein;
- virtual screening;
- molecular docking;
- molecular dynamics;
- MM-PBSA;
18.Prediction of No Observed Adverse Effect Concentration for inhalation toxicity using Monte Carlo approach

机译：利用蒙特卡罗方法预测吸入毒性的观察不良反应浓度
- 作者：Toropov A. A.;Toropova A. P.;Selvestrel G.;Baderna D.;Benfenati E.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2020年第12期
- NOAEC;
- inhalation toxicity;
- QSAR;
- Monte Carlo method;
- index of ideality of correlation;
- CORAL software;
19.QSAR model for predicting neuraminidase inhibitors of influenza A viruses (H1N1) based on adaptive grasshopper optimization algorithm

机译：基于自适应蝗虫优化算法预测流感病毒（H1N1）神经氨酸酶抑制剂的QSAR模型
- 作者：Algamal Z. Y.;Qasim M. K.;Lee M. H.;Ali H. T. M.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2020年第12期
- Grasshopper optimization algorithm;
- evolutionary algorithm;
- QSAR;
- descriptor selection;
- neuraminidase inhibitor;
20.Synthesis, biological activity, and four-dimensional quantitative structure-activity analysis of 2-arylidene indan-1,3-dione derivatives tested against Daphnia magna

机译：对Daphnia Magna测试的2-亚亚亚亚亚亚亚氨基-1,3-二酮衍生物的合成，生物活性和四维定量结构 - 活性分析
- 作者：Andreazza Costa M. C.;Miguel Castro Ferreira M.;Teixeira R. R.;Martins de Souza A. P.;Ramos de Aguiar A.;R. da Silva D.;Jonsson C. M.;Queiroz S. C. N.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第3期
- Indan-1;
- 3-dione;
- 2-arylidene-1;
- 3-dione;
- 4D-QSAR;
- PLS;
- molecular dynamics;
- Daphnia magna;
21.Computational exploration and anti-mycobacterial activity of potential inhibitors of Mycobacterium tuberculosis acetyl coenzyme A carboxylase as anti-tubercular agents

机译：结核分枝杆菌乙酰辅酶潜在抑制剂的计算探索与抗分子活性A羧化酶作为抗结核剂
- 作者：Kuldeep J.;Sharma S. K.;Singh B. N.;Siddiqi M. I
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第3期
- Docking;
- standard precision;
- extra precision;
- molecular dynamics;
- GROMACS;
22.SAR and QSAR research on tyrosinase inhibitors using machine learning methods

机译：采用机器学习方法的酪氨酸酶抑制剂SAR和QSAR研究
- 作者：Wu Y.;Huo D.;Chen G.;Yan A.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第3期
23.A Monte Carlo method based QSPR model for prediction of reaction rate constants of hydrated electrons with organic contaminants

机译：基于蒙特卡罗方法的基于QSPR模型，用于预测有机污染物水合电子的反应速率常数
- 作者：Ahmadi S.;Lotfi S.;Kumar P.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2020年第12期
- QSPR model;
- hydrated electron;
- reaction rate constant;
- Monte Carlo;
- CORAL;
24.Using in silico modelling and FRET-based assays in the discovery of novel FDA-approved drugs as inhibitors of MERS-CoV helicase

机译：在发现新型FDA批准的药物中以硅建模和基于FRET的测定，作为MERS-COV直升机的抑制剂
- 作者：Mehyar N.;Mashhour A.;Islam I.;Gul S.;Adedeji A. O.;Askar A. S.;Boudjelal M.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第3期
- MERS-CoV;
- corona;
- SARS-CoV;
- drug discovery;
- infection diseases;
- COVID19;
- helicase inhibitors;
25.Modelling quantitative structure activity-activity relationships (QSAARs): auto-pass-pass, a new approach to fill data gaps in environmental risk assessment under the REACH regulation

机译：建模定量结构活动 - 活动关系（QSAARS）：自动通行证，达到环境风险评估中填补数据差距的新方法
- 作者：Bouhedjar K.;Benfenati E.;Nacereddine A. K.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2020年第12期
- QSAR;
- QSAAR;
- interspecies correlation;
- aquatic toxicity;
26.Cross-validation strategies in QSPR modelling of chemical reactions

机译：QSPR型化学反应建模的交叉验证策略
- 作者：Rakhimbekova A.;Akhmetshin T. N.;Minibaeva G. I.;Nugmanov R. I.;Gimadiev T. R.;Madzhidov T. I.;Baskin I. I.;Varnek A.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第3期
- Validation;
- QSPR;
- chemical reactions;
- rate constant prediction;
- reaction rate;
- structure-reactivity modelling;
27.In silico guided designing of 4-(1H-benzo[d]imidazol-2-yl)phenol-based mutual-prodrugs of NSAIDs: synthesis and biological evaluation

机译：在Silico引导设计的4-（1H-苯并[D]咪唑-2-基）的NSAID酚类相互前药：合成和生物学评估
- 作者：Arora M.;Choudhary S.;Silakari O.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2020年第12期
- QM;
- MM;
- NSAIDs;
- prodrugs;
- human Carboxylesterases;
- ADMET;
- inflammation;
- oxidative stress;
28.Structure-based discovery of interleukin-33 inhibitors: a pharmacophore modelling, molecular docking, and molecular dynamics simulation approach

机译：白细胞介素-33抑制剂的基于结构的发现：药物模型，分子对接和分子动力学模拟方法
- 作者：Le M. -T.;Mai T. T.;Huynh P. N. H.;Tran T. -D.;Thai K. -M.;Nguyen Q. -T.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2020年第12期
- Interleukin-33;
- ST2 receptor;
- protein-protein interaction inhibitors;
- pharmacophore;
- molecular docking;
- molecular dynamics simulation;
29.Molecular Symmetry and Related Properties

机译：分子对称性及相关性质
- 作者：R.M. Dannenfelser;N. Surendran;S.H. Yalkowsky
- 期刊名称：《sar and qsar in environmental research》 | 1993年第4期
- entropy of melting;
- prediction;
- estimation;
30.Quantitative Structure Property Relationship in the Prediction of Melting Point and Boiling Point of Rigid Non-Hydrogen Bonding Organic Molecules

机译：刚性非氢键有机分子熔点和沸点预测中的定量结构性质关系
- 作者：P. Simamora;S.H. Yalkowsky
- 期刊名称：《sar and qsar in environmental research》 | 1993年第4期
- melting point;
- boiling point;
- symmetry;
- entropy;
31.Use of the Hydrophobic Substituent Constant in a Comparative Molecular Field Analysis (CoMFA) on a Set of Anilides Inhibiting the Hill Reaction

机译：疏水取代基常数在一组抑制希尔反应的苯胺类化合物的比较分子场分析（CoMFA）中的应用
- 作者：G. Greco;E. Novellino;M. PellecchiaC. SilipoA. Vittoria
- 期刊名称：《sar and qsar in environmental research》 | 1993年第4期
- anilides;
- Hill reaction inhibitors;
- 3D#x2013;
- QSAR;
- CoMFA;
- PLS;
32.Software

机译：软件
- 期刊名称：《sar and qsar in environmental research》 | 1993年第4期
33.Relationships Between Descriptors for Hydrophobicity and Soft Electrophilicity in Predicting Toxicity

机译：疏水性与软亲电性描述符在毒性预测中的关系
- 作者：O.G. Mekenyan;G.D. Veith
- 期刊名称：《sar and qsar in environmental research》 | 1993年第4期
- aquatic toxicity;
- descriptors;
- logP;
- reactivity;
- electrophiles;
34.QSAR classification model for diverse series of antifungal agents based on binary coyote optimization algorithm

机译：基于二元土狼优化算法的多系列抗真菌药QSAR分类模型
- 作者：Al-Fakih A. M.;Qasim M. K.;Algamal Z. Y.Alharthi A. M.Zainal-Abidin M. H.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2023年第6期
35.Molecular modelling on multiepitope-based vaccine against SARS-CoV-2 using immunoinformatics, molecular docking, and molecular dynamics simulation

机译：使用免疫信息学、分子对接和分子动力学模拟对基于多表位的 SARS-CoV-2 疫苗进行分子建模
- 作者：Arwansyah A.;Arif A.R.;Kade A.Taiyeb M.Ramli I.Santoso T.Ningsih P.Natsir H.Tahril T.Uday Kumar K.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第9期
- MEV;
- SARS-CoV2;
- immunoinformatics;
- in silico;
- vaccine design;
36.iORI-ENST: identifying origin of replication sites based on elastic net and stacking learning

机译：iORI-ENST：基于弹性网络和堆叠学习识别复制位点的来源
- 作者：Yao Y.;Zhang S.;Liang Y.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第6期
37.Hybrid consensus and k-nearest neighbours (kNN) strategies to classify dual BRD4/PLK1 inhibitors

机译：对双重 BRD4/PLK1 抑制剂进行分类的混合共识和 k 最近邻（kNN）策略
- 作者：Rezaie H.;Asadollahi-Baboli M.;Hassaninejad-Darzi S.K.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第12期
38.Design of phosphoryl containing podands with Li+/Na+ selectivity using machine learning

机译：基于机器学习的含磷酰基荚石设计Li+/Na+选择性荚
- 作者：Solovev V.;Baulin D.;Tsivadze A.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第9期
- Machine learning;
- ligands design;
- complexation selectivity;
- lithium ion;
- phosphoryl podands;
- synthesis;
39.Discovery of benzothiazole-based thiazolidinones as potential anti-inflammatory agents: anti-inflammatory activity, soybean lipoxygenase inhibition effect and molecular docking studies

机译：发现基于苯并噻唑类的噻唑烷酮类药物作为潜在的抗炎剂：抗炎活性、大豆脂氧合酶抑制作用和分子对接研究
- 作者：Haroun M.;Petrou A.;Tratrat C.Kositsi K.Gavalas A.Geronikaki A.Venugopala K.N.Harsha N.S.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第6期
- anti-inflammatory activity;
- benzothiazole;
- thiazolidinone;
- lipoxygenase;
- docking;
40.Identification of novel inhibitors targeting TIRAP interactions with BTK and PKCδ in inflammation through an in silico approach

机译：通过计算机模拟方法鉴定靶向炎症中 TIRAP 与 BTK 和 PKCδ 相互作用的新型抑制剂
- 作者：Rajpoot S.;Srivastava G.;Siddiqi M.I.Saqib U.Parihar S.P.Hirani N.Baig M.S.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第3期
- PPIs;
- homology modelling;
- structural analysis;
- TIRAP;
- BTK;
- PKCδ;
- macrophages;
- repurposed drugs;
- inflammatory responses;
41.Insights from computational studies on the potential of natural compounds as inhibitors against SARS-CoV-2 spike omicron variant

机译：关于天然化合物作为 SARS-CoV-2 刺突 omicron 变体抑制剂潜力的计算研究的见解
- 作者：Alzain A.A.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第12期
- COVID-19;
- omicron variant;
- natural compounds;
- MDS;
- ADMET;
42.QSAR models for insecticidal properties of plant essential oils on the housefly (Musca domestica L.)

机译：家蝇（Musca domestica L.）植物精油杀虫特性的QSAR模型
- 作者：Duchowicz P. R.;Bennardi D. O.;Ortiz E. VComelli N. C.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第6期
43.SAR based on self consistent classifier

机译：基于自洽分类器的SAR
- 作者：Stolbov L.A.;Filimonov D.A.;Poroikov V.V.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第12期
44.Identifying SARS-CoV-2 main protease inhibitors by applying the computer screening of a large database of molecules

机译：通过应用大型分子数据库的计算机筛选来识别 SARS-CoV-2 主要蛋白酶抑制剂
- 作者：Sepehri B.;Ghavami R.;Mahmoudi F.Irani M.Ahmadi R.Moradi D.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第6期
- COVID-19;
- SARS-CoV-2;
- virtual screening;
- similarity search;
- molecular docking;
- molecular dynamics simulations;
45.Comparison of predictions of developmental toxicity for compounds of solvent data set

机译：溶剂数据集化合物发育毒性预测的比较
- 作者：Vračko M.;Stanojević M.;Sollner Dolenc M.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第3期
- Developmental toxicity;
- VEGA HUB CAESAR model;
- VEGA HUB PG model;
- solvents;
- Kohonen artificial neural network;
46.QSAR modelling of organic dyes for their acute toxicity in Daphnia magna using 2D-descriptors

机译：使用二维描述符对有机染料在大型水蚤中的急性毒性进行QSAR建模
- 作者：Jillella G.K.;Roy K.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第3期
- QSAR;
- OECD;
- LDA;
- Daphnia magna;
- toxicity;
- organic dyes;
47.Optimizing cardio, hepato and phospholipidosis toxicity of the Bedaquiline by chemoinformatics and molecular modelling approach

机译：通过化学信息学和分子建模方法优化贝达喹啉的心脏、肝脏和磷脂沉积毒性
- 作者：Girase R.;Ahmad I.;Pawara R.Patel H.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第3期
- ADMET;
- SAR;
- bedaquiline;
- cardiotoxicity;
- hepatotoxicity;
48.HDAC1 PREDICTOR: a simple and transparent application for virtual screening of histone deacetylase 1 inhibitors

机译：HDAC1 PREDICTOR：用于组蛋白脱乙酰酶 1 抑制剂虚拟筛选的简单透明应用程序
- 作者：Tinkov O.V.;Grigorev V.Y.;Grigoreva L.D.Osipov V.N.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第12期
- QSAR;
- machine learning;
- HDAC1;
- ECPF4;
- structural interpretation;
- streamlit;
49.An improved opposition-based crow search algorithm for biodegradable material classification

机译：一种改进的基于对立的可降解材料分类乌鸦搜索算法
- 作者：Al-Fakih A.M.;Algamal Z.Y.;Qasim M.K.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第6期
- Crow search algorithm;
- biodegradable materials;
- descriptor selection;
- opposition-based learning;
- classification;
- QSBR;
50.Classification models and SAR analysis on thromboxane A2 synthase inhibitors by machine learning methods

机译：基于机器学习方法的血栓素A2合酶抑制剂分类模型及SAR分析
- 作者：Ji Y.;Li R.;Tian Y.Chen G.Yan A.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第6期
51.In silico guided designing of 4-(1H-benzodimidazol-2-yl)phenol-based mutual-prodrugs of NSAIDs: synthesis and biological evaluation

机译：非甾体抗炎药4-（1H-苯并咪唑-2-基）苯酚基共前药的计算机引导设计：合成和生物学评价
- 作者：Arora M.;Choudhary S.;Silakari O.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2020年第12期
- QM;
- MM;
- NSAIDs;
- prodrugs;
- human Carboxylesterases;
- ADMET;
- inflammation;
- oxidative stress;
52.Caffeic and 3-(3,4-dihydroxyphenyl)glyceric acid derivatives as antimicrobial agent: biological evaluation and molecular docking studies

机译：咖啡酸和3-（3,4-二羟基苯基）甘油衍生物作为抗菌剂的生物学评价和分子对接研究
- 作者：Merlani M.;Barbakadze V.;Amiranashvili L.Gogilashvili L.Petrou A.Geronikaki A.Ćirić A.Glamočlija J.Soković M.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第6期
- Antibacterial;
- antifungal;
- 14a-lanosterol demethylase;
- docking;
53.A QSAR study to predict the survival motor neuron promoter activity of candidate diaminoquinazoline derivatives for the potential treatment of spinal muscular atrophy

机译：一项预测候选二氨基喹唑啉衍生物用于潜在治疗脊髓性肌萎缩症的存活运动神经元启动子活性的 QSAR 研究
- 作者：G.Sabuncu Gurses;S.S. Erdem;M.T. Sagan
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2023年第3期
- SMA;
- SMN protein;
- QSAR;
- diaminoquinazoline;
- Risdiplam;
- MLR;
54.Molecular mechanisms of inhibitor bindings to A-FABP deciphered by using molecular dynamics simulations and calculations of MM-GBSA

机译：利用分子动力学模拟和MM-GBSA计算破译抑制剂与A-FABP结合的分子机制
- 作者：Yin Y. Y.;Zhao J.;Zhang L. L.Xu X. Y.Liu J. Q.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第6期
- A-FABP;
- molecular dynamics simulations;
- MM-GBSA;
- principal components analysis;
- cross-correlation analysis;
55.QSAR analysis and experimental evaluation of new quinazoline-containing hydroxamic acids as histone deacetylase 6 inhibitors

机译：新型含喹唑啉异羟肟酸组蛋白脱乙酰酶6抑制剂的QSAR分析及实验评价
- 作者：Tinkov O.V.;Grigorev V.Y.;Grigoreva L.D.Osipov V.N.Kolotaev A.V.Khachatryan D.S.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第9期
- Hydroxamic acids;
- quinazoline derivatives;
- QSAR;
- machine learning;
- HDAC6;
- ADMET;
56.A multiple linear regression approach to the estimation of carboxylic acid ester and lactone alkaline hydrolysis rate constants

机译：羧酸酯和内酯碱性水解速率常数的多元线性回归估计方法
- 作者：J. Lazare;C. Tebes-Stevens;E.J. Weber
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2023年第3期
- QSAR;
- hydrolysis;
- kinetics;
- carboxylic acid esters;
- lactones;
57.Synthesis, antiproliferative and 4D-QSAR studies of thiadiazole derivatives bearing acrylamide moiety as EGFR inhibitors

机译：含丙烯酰胺部分的噻二唑衍生物作为EGFR抑制剂的合成、抗增殖和4D-QSAR研究
- 作者：Cai B. Y.;Zhao T. S.;Qin D. G.Tu G. G.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2023年第6期
- Synthesis;
- 4D-QSAR;
- EGFR inhibitor;
- anticancer;
- thiadiazole;
- RECEPTOR;
- DYNAMICS;
58.Prediction of soil ecotoxicity against Folsomia candida using acute and chronic endpoints

机译：使用急性和慢性终点预测对念珠菌的土壤生态毒性
- 作者：Paul R.;Roy J.;Roy K.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2023年第6期
- Soil ecotoxicity;
- Folsomia candida;
- 2D-QSAR;
- chronic toxicity;
- acute toxicity;
- QSAR MODELS;
- VALIDATION;
- TOXICITY;
- METRICS;
- 2D;
59.Insights into effect of the Asp25/Asp25MODIFIER LETTER PRIME protonation states on binding of inhibitors Amprenavir and MKP97 to HIV-1 protease using molecular dynamics simulations and MM-GBSA calculations

机译：使用分子动力学模拟和 MM-GBSA 计算深入了解 Asp25/Asp25MODIFIER LETTER PRIME 质子化状态对抑制剂 Amprenavir 和 MKP97 与 HIV-1 蛋白酶结合的影响
- 作者：Yu Y. X.;Wang W.;Sun H. B.Zhang L. L.Wu S. L.Liu W. T.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第9期
- HIV-1 protease;
- binding free energy;
- protonation states;
- molecular dynamics simulation;
- MM-GBSA;
60.Predictive profiling of gram-negative antibiotics in CagA oncoprotein inactivation: a molecular dynamics simulation approach

机译：革兰氏阴性抗生素在CagA癌蛋白失活中的预测分析：分子动力学模拟方法
- 作者：Varshney N.;Kashyap D.;Behra S. K.Saini V.Chaurasia A.Kumar S.Jha H. C.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2023年第6期
61.Carcinogenicity prediction using the index of ideality of correlation

机译：使用理想相关性指数的致癌性预测
- 作者：Toropova A.P.;Toropov A.A.;Viganò E.L.Colombo E.Roncaglioni A.Benfenati E.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第6期
- SAR;
- Monte Carlo method;
- carcinogenicity;
- index of ideality of correlation;
- CORAL software;
62.Books Section

机译：图书科
- 期刊名称：《sar and qsar in environmental research》 | 1993年第4期
63.Correction

机译：校正
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第6期
64.In silico prediction of mosquito repellents for clothing application

机译：服装用驱蚊剂的计算机预测
- 作者：Devillers J.;Sartor V.;Doucet J.P.Doucet-Panaye A.Devillers H.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第6期
- Repellent;
- clothing;
- artificial neural network;
- Aedes aegypti;
- SAR;
65.Computational study on subfamilies of piperidine derivatives: QSAR modelling, model external verification, the inter-subset similarity determination, and structure-based drug designing

机译：哌啶衍生物亚家族的计算研究：QSAR建模、模型外部验证、亚群间相似性确定和基于结构的药物设计
- 作者：Sadeghi F.;Afkhami A.;Madrakian T.Ghavami R.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第6期
66.QSAR study of tetrahydropteridin derivatives as polo-like kinase 1(PLK1) Inhibitors with molecular docking and dynamics study

机译：四氢蝶啶衍生物作为polo样激酶1（PLK1）抑制剂的QSAR分子对接和动力学研究
- 作者：Garima;S. Sharma;J. Sindhu
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2023年第3期
- PLK1;
- tetrahydropteridin;
- QSAR;
- molecular docking;
- molecular dynamics;
67.Structure based designing of thiazolidinone-pyrimidine derivatives as ERK2 inhibitors: Synthesis and in vitro evaluation

机译：噻唑烷酮-嘧啶衍生物作为ERK2抑制剂的结构设计：合成和体外评价
- 作者：Pathania S.;Singh P. K.;Narang R. K.Rawal R. K.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第12期
- Thiazolidinone-pyrimidine;
- molecular dynamic simulations;
- ERK2;
- enzymatic assay;
- BINDING-AFFINITY;
- BREAST;
- DISCOVERY;
- PATHWAY;
- KINASE;
- MAPK;
- PREDICTION;
- STRATEGY;
- DOCKING;
- GLIDE;
68.Combined 4D-QSAR and target-based approaches for the determination of bioactive Isatin derivatives

机译：4D-QSAR和基于靶标的组合方法测定生物活性靛红衍生物
- 作者：Sahin K.;Saripinar E.;Durdagi S.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第12期
- 4D-QSAR;
- Isatin;
- BCL-2;
- target-based studies;
- genetic algorithm;
- IN-VITRO;
- MOLECULAR DOCKING;
- GENETIC ALGORITHM;
- PHARMACOPHORE IDENTIFICATION;
- ANTICANCER AGENTS;
- INDUCED APOPTOSIS;
- MANNICH-BASES;
- PREDICTION;
- QSAR;
- PROTEIN;
69.E-pharmacophore based screening to identify potential HIV-1 gp120 and CD4 interaction blockers for wild and mutant types

机译：基于电子药效团的筛选，以鉴定野生和突变类型的潜在 HIV-1 gp120 和 CD4 相互作用阻滞剂
- 作者：Chandra I.;Prabhu S. V.;Nayak C.Singh S. K.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第6期
- HIV-1 gp120;
- entry inhibitor;
- drug-resistant mutant;
- E-pharmacophore;
- virtual screening;
- molecular dynamics simulations;
70.Robust classification-based molecular modelling of diverse chemical entities as potential SARS-CoV-2 3CL(pro) inhibitors: theoretical justification in light of experimental evidences

机译：对各种化学实体作为潜在的 SARS-CoV-2 3CL（pro）抑制剂进行基于分类的稳健分子建模：根据实验证据进行理论论证
- 作者：Adhikari N.;Banerjee S.;Baidya S. K.Ghosh B.Jha T.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第6期
- SARS-CoV-2 3CL(pro) inhibitors;
- classification-based QSAR;
- LDA;
- Bayesian classification;
- SARpy;
- recursive partitioning;
71.Ranked binding energies of residues and data fusion to identify the active and selective pyrimidine-based Janus kinases 3 (JAK3) inhibitors

机译：对残基的结合能进行排序和数据融合，以鉴定基于嘧啶的活性和选择性Janus激酶3（JAK3）抑制剂
- 作者：Gholamhoseinnia M.;Asadollahi-Baboli M.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第3期
- Ranked binding energies;
- data fusion;
- classification;
- CPANN;
- selectivity index;
72.In silico guided design of non-covalent inhibitors of DprE1: synthesis and biological evaluation

机译：计算机引导的DprE1非共价抑制剂设计：合成和生物学评估
- 作者：Verma H.;Choudhary S.;Kumar M.Silakari O.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第6期
- DprE1;
- pharmacophore modelling;
- molecular dynamics;
- XDR-TB;
- 2-benzoxazolinone;
73.Computational studies with flavonoids and terpenoids as BRPF1 inhibitors: in silico biological activity prediction, molecular docking, molecular dynamics simulations, MM/PBSA calculations

机译：以黄酮类化合物和萜类化合物作为BRPF1抑制剂的计算研究：计算机生物活性预测、分子对接、分子动力学模拟、MM/PBSA计算
- 作者：Yalçin-Özkat G.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第9期
- BRPF1;
- in silico;
- molecular docking;
- molecular dynamics simulation;
- MM/PBSA;
- PASS;
74.Two QSAR models for predicting the toxicity of chemicals towards Tetrahymena pyriformis based on topological-norm descriptors and spatial-norm descriptors

机译：基于拓扑范数描述符和空范数描述符的两种QSAR模型预测化学品对四膜虫的毒性
- 作者：Q. Jia;S. Wang;M. Yu
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2023年第3期
- QSAR;
- toxicity;
- chemicals;
- topological-norm descriptors;
- spatial-norm descriptors;
- Tetrahymena pyriformis;
75.Exploration of structural alerts and fingerprints for novel anticancer therapeutics: a robust classification-QSAR dependent structural analysis of drug-like MMP-9 inhibitors

机译：新型抗癌疗法的结构警报和指纹图谱探索：药物样MMP-9抑制剂的稳健分类-QSAR依赖性结构分析
- 作者：Banerjee S.;Baidya S. K.;Ghosh B.Jha T.Adhikari N.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2023年第6期
76.First molecular modelling report on tri-substituted pyrazolines as phosphodiesterase 5 (PDE5) inhibitors through classical and machine learning based multi-QSAR analysis

机译：通过经典和基于机器学习的多QSAR分析，首次报告了三取代吡唑啉作为磷酸二酯酶5（PDE5）抑制剂的分子建模报告
- 作者：Nandi S.;Kumar P.;Amin S. A.Jha T.Gayen S.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第12期
- PDE5;
- pyrazolines;
- Bayesian classification;
- recursive partitioning;
- machine learning;
- SAR;
- NITRIC-OXIDE;
- CORPUS CAVERNOSUM;
- ENHANCE;
- CLASSIFICATION;
- CHEMOTHERAPY;
- SILDENAFIL;
- CELECOXIB;
- RELAXATION;
- MECHANISMS;
- PHYSIOLOGY;
77.Sample-size dependence of validation parameters in linear regression models and in QSAR

机译：线性回归模型和QSAR中验证参数的样本量依赖性
- 作者：Kovacs D.;Kiraly P.;Toth G.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第6期
- Coefficient of determination;
- cross-validation;
- goodness-of-fit;
- robustness;
- predictivity;
78.Discovery of potential competitive inhibitors against With-No-Lysine kinase 1 for treating hypertension by virtual screening, inverse pharmacophore-based lead optimization, and molecular dynamics simulations

机译：通过虚拟筛选、基于反向药效团的先导化合物优化和分子动力学模拟，发现针对无赖氨酸激酶 1 的潜在竞争性抑制剂用于治疗高血压
- 作者：Jonniya N.A.;Sk M.F.;Roy R.Kar P.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第3期
- Hypertension;
- competitive inhibitor;
- With-No-Lysine kinase;
- virtual screening;
- molecular dynamics;
79.An attention mechanism-based LSTM network for cancer kinase activity prediction

机译：基于注意力机制的LSTM网络用于癌症激酶活性预测
- 作者：Danishuddin;Kumar V.;Lee G.Yoo J.Ro H.S.Lee K.W.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第9期
- Deep learning;
- LSTM;
- attention mechanism;
- cancer kinases;
80.Prediction of tissue and urine concentrations of 2-phenoxyethanol and its metabolite 2-phenoxyacetic acid in rat and human after oral and dermal exposures via GastroPlusTM physiologically based pharmacokinetic modelling

机译：通过基于生理学的药代动力学模型预测口服和皮肤暴露后大鼠和人中 2-苯氧乙醇及其代谢物 2-苯氧乙酸的组织和尿液浓度
- 作者：Zhang F.;LeBaron M.J.;Marty M.S.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第6期
- PBPK;
- phenoxyethanol;
- phenoxyacetic acid;
- margin of exposure (MOE);
- GastroPlusTM;
81.Classification-based QSARs for predicting dietary biomagnification in fish

机译：基于分类的QSARs用于预测鱼类的膳食生物放大倍率
- 作者：Bertato L.;Taboureau O.;Chirico N.Papa E.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第6期
- QSAR;
- classification;
- biomagnification;
- bioaccumulation;
- linear discriminant analysis;
82.Double focus in the modelling of anti-influenza properties of 2-iminobenzimidazolines: pharmacology and toxicology

机译：2-亚氨基苯并咪唑啉抗流感特性建模的双重焦点：药理学和毒理学
- 作者：Pereira I. V;de Freitas M. P.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第9期
- MIA-qsar;
- influenza;
- 2-iminobenzimidazolines;
- antiviral activity;
- cytotoxicity;
83.Predicting mosquito repellents for clothing application from molecular fingerprint-based artificial neural network SAR models

机译：基于分子指纹的人工神经网络SAR模型预测服装用驱蚊剂
- 作者：Devillers J.;Sartor V.;Devillers H.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第9期
- Repellent;
- clothing;
- artificial neural network;
- fingerprint;
- Aedes aegypti;
- SAR;
84.The QSAR-search of effective agents towards coronaviruses applying the Monte Carlo method

机译：QSAR-应用蒙特卡洛方法对冠状病毒的有效药物搜索
- 作者：Toropov A. A.;Toropova A. P.;Benfenati E.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第9期
- Coronavirus;
- antiviral activity;
- QSAR;
- Monte Carlo method;
- bioinformatics;
- index of ideality of correlation;
85.Utilizing machine learning techniques to predict the blood-brain barrier permeability of compounds detected using LCQTOF-MS in Malaysian Kelulut honey

机译：利用机器学习技术预测使用LCQTOF-MS在马来西亚Kelulut蜂蜜中检测到的化合物的血脑屏障通透性
- 作者：Edros R.;Feng T. W.;Dong R. H.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2023年第6期
- Machine learning;
- Kelulut honey;
- blood-brain barrier;
- chemometrics;
- random forest;
- ARTIFICIAL-INTELLIGENCE;
- PHYTOCHEMISTRY;
- CONSTITUENTS;
- FLUORENONES;
- EXPOSURE;
- CNS;
86.Suggestion of active 3-chymotrypsin like protease (3CL(Pro)) inhibitors as potential anti-SARS-CoV-2 agents using predictive QSAR model based on the combination of ALASSO with an ANN model

机译：使用基于 ALASSO 与 ANN 模型组合的预测性 QSAR 模型，建议将活性 3-糜蛋白酶样蛋白酶（3CL（Pro））抑制剂作为潜在的抗 SARS-CoV-2 药物
- 作者：Mozafari Z.;Chamjangali M. Arab;Arashi M.Goudarzi N.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第12期
- 3CL(pro) inhibitors;
- coronavirus;
- ALASSO;
- artificial neural network;
- molecular docking;
- ACUTE RESPIRATORY SYNDROME;
- VARIABLE SELECTION;
- DRUG DESIGN;
- SYNDROME CORONAVIRUS;
- ISATIN DERIVATIVES;
- SARS;
- DOCKING;
- IDENTIFICATION;
- PROTEINASE;
- SHRINKAGE;
87.Classification and QSAR models of leukotriene A4 hydrolase (LTA4H) inhibitors by machine learning methods

机译：基于机器学习方法的白三烯A4水解酶（LTA4H）抑制剂的分类和QSAR模型
- 作者：Qin R.;Wang H.;Yan A.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第6期
88.The Monte Carlo method to build up models of the hydrolysis half-lives of organic compounds

机译：建立有机化合物水解半衰期模型的蒙特卡罗方法
- 作者：Toropov A. A.;Toropova A. P.;Lombardo A.Roncaglioni A.Lavado G. J.Benfenati E.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第6期
- QSPR;
- hydrolysis half-lives;
- SMILES;
- Monte Carlo method;
- index of ideality of correlation;
89.Prediction of power conversion efficiency of phenothiazine-based dye-sensitized solar cells using Monte Carlo method with index of ideality of correlation

机译：基于蒙特卡罗方法的吩噻嗪基染料敏化太阳能电池功率转换效率预测，相关理想指数
- 作者：Kumar A.;Kumar P.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第12期
- PCE;
- phenothiazine;
- CORAL;
- QSPR;
- IIC;
- STRUCTURE-PROPERTY RELATIONSHIP;
- QSAR MODELS;
- APPLICABILITY DOMAIN;
- ORGANIC-COMPOUNDS;
- VALIDATION;
- DESIGN;
- SMILES;
90.Editorial board page for #x201C;SAR and QSAR in Environmental Research#x201D;, Volume 1, Number 4

机译：“SAR and QSAR in Environmental Research”编委会页面，第 1 卷，第 4 期
- 期刊名称：《sar and qsar in environmental research》 | 1993年第4期
91.Computer-aided discovery of pleiotropic effects: Anti-inflammatory action of dithioloquinolinethiones as a case study

机译：计算机辅助发现多效性效应：以二硫代喹啉硫酮类药物的抗炎作用为例
- 作者：Medvedeva S.M.;Shikhaliev K.S.;Geronikaki A.A.Savosina P.I.Druzhilovskiy D.S.Poroikov V.V.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第6期
92.A modified binary particle swarm optimization with a machine learning algorithm and molecular docking for QSAR modelling of cholinesterase inhibitors

机译：基于机器学习算法和分子对接的改进二元粒子群优化，用于胆碱酯酶抑制剂的QSAR建模
- 作者：Shamsi E.;Rahati A.;Dehghanian E.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第9期
- QSAR;
- binary particle swarm optimization;
- K-nearest neighbour;
- multiple linear regression;
- support vector machine;
- regression tree;
93.Identification of new IL-7R alpha small-molecule agonists: a multi-computational approach

机译：新型IL-7Rα小分子激动剂的鉴定：一种多计算方法
- 作者：Lee J-Y;Lee K.;Koh B.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2021年第9期
- IL-7;
- IL-7R alpha;
- agonist;
- virtual screening;
- protein-protein docking;
- molecular dynamics;
94.Molecular docking-based interaction studies on imidazo1,2-a pyridine ethers and squaramides as anti-tubercular agents

机译：基于分子对接的咪唑并1,2-a吡啶醚和方酰胺抗结核剂的相互作用研究
- 作者：Ahmed S.;Prabahar A. E.;Saxena A. K.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2023年第6期
- Tuberculosis;
- ATP synthase;
- docking interactions;
- CABS-flex;
- QSAR;
- SBDD;
- AIDED DRUG DESIGN;
- MYCOBACTERIUM-TUBERCULOSIS;
- BIOLOGICAL EVALUATION;
- IN-SILICO;
- INHIBITORS;
- DYNAMICS;
- DISCOVERY;
- POTENT;
- BEDAQUILINE;
- RECEPTOR;
95.Binding modes of GDP, GTP and GNP to NRAS deciphered by using Gaussian accelerated molecular dynamics simulations

机译：基于高斯加速分子动力学模拟的GDP、GTP和GNP与NRAS的结合模式
- 作者：H.Y. Bao;W. Wang;H.B. Sun
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2023年第3期
- NRAS;
- GTP;
- Gaussian accelerated molecular dynamics;
- essential dynamics analysis;
- dynamics cross-correlation analysis;
96.Microwave-assisted organic synthesis, antimycobacterial activity, structure–activity relationship and molecular docking studies of some novel indole-oxadiazole hybrids

机译：微波辅助有机合成、抗分枝杆菌活性、构效关系及新型吲哚-噁二唑杂交种的分子对接研究
- 作者：Desai N.C.;Somani H.C.;Mehta H.K.Jadeja D.J.Khasiya A.G.Khedkar V.M.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第3期
- Indole;
- oxadiazole;
- microwave irradiation;
- antimycobacterial activity;
- molecular docking;
97.LY3041658/ interleukin-8 complex structure as targets for IL-8 small molecule inhibitors discovery using a combination of in silico methods

机译：LY3041658/白细胞介素-8 复合物结构作为 IL-8 小分子抑制剂发现的靶标，使用计算机模拟方法的组合
- 作者：Tran T.T.N.;Tran Q.H.;Nguyen Q.T.Le M.T.Trinh D.T.T.Tran V.H.Thai K.M.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第12期
- Interleukin-8;
- in silico;
- pharmacophore;
- molecular docking;
- molecular dynamics simulation;
- free binding energy;
98.Decoding drug resistant mechanism of V32I, I50V and I84V mutations of HIV-1 protease on amprenavir binding by using molecular dynamics simulations and MM-GBSA calculations

机译：利用分子动力学模拟和MM-GBSA计算解码HIV-1蛋白酶V32I、I50V和I84V突变对安普那韦结合的耐药机制
- 作者：Yu Y.X.;Wang W.;Sun H.B.Zhang L.L.Wang L.F.Yin Y.Y.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第12期
- Drug resistance;
- HIV-1 protease;
- MM-GBSA;
- molecular dynamics simulations;
- binding free energy;
99.Monte Carlo technique to study the adsorption affinity of azo dyes by applying new statistical criteria of the predictive potential

机译：蒙特卡罗技术通过应用预测电位的新统计准则来研究偶氮染料的吸附亲和力
- 作者：Toropova A.P.;Toropov A.A.;Roncaglioni A.Benfenati E.
- 期刊名称：《SAR and QSAR in Environmental Research》 | 2022年第9期
- Dye affinity;
- azo dyes;
- QSPR;
- computational chemistry;
- CORAL software;
- correlation intensity index;
100.Is the Analgesic Activity of Epibatidine Caused by a Chemical Reaction with the Morphine Opioid Receptor?

机译：表巴替丁的镇痛活性是由与吗啡阿片受体的化学反应引起的吗？
- 作者：W. Brandt;A. Barth
- 期刊名称：《sar and qsar in environmental research》 | 1993年第4期
- epibatidine;
- conformation;
- opioid receptor;
- molecular modeling;

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