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Perspectives in Drug Discovery and Design

Perspectives in Drug Discovery and Design

SCI

中文名称：药物发现与设计的观点

ISSN：0928-2866
出版周期：3 times a year

发文量：30

期刊论文

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2000
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1.Calculating partition coefficient by atom-additive method

机译：用原子加法计算分配系数
- 作者：Renxiao Wang;Ying Gao;Luhua Lai
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第3期
- atom-additive;
- atom type;
- correction factor;
- partition coefficient;
2.Generating consistent sets of thermodynamic and structural data for analysis of protein-ligand interactions

机译：生成一致的热力学和结构数据集，以分析蛋白质-配体相互作用
- 作者：Thomas G. Davies;Jeremy R. H. Tame;Roderick E. Hubbard
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第0期
- calorimetry;
- crystallography;
- drug design;
- ligand binding;
- molecular recognition;
3.A recursive algorithm for efficient combinatorial library docking

机译：高效组合库对接的递归算法
- 作者：Matthias Rarey;Thomas Lengauer
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第0期
- combinatorial docking;
- combinatorial libraries;
- conformational analysis;
- drug design;
- molecular docking;
- receptor ligand interaction;
4.Hydrophobicity maps and docking of molecular fragments with solvation

机译：疏水图和分子片段与溶剂化的对接
- 作者：Nicolas Majeux;Marco Scarsi;Catherine Tenette-Souaille;Amedeo Caflisch
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第0期
- continuum electrostatics;
- docking of fragment library;
- generalized Born approx-imation;
- hydrophobicity map;
- molecular surface;
- p38 MAP kinase;
- SEED;
- solvation;
- thrombin;
5.Calculating log P(oct) with no missing fragments; The problem of estimating new interaction parameters

机译：计算没有丢失片段的log P（oct）;估计新交互参数的问题
- 作者：Albert J. Leo;David Hoekman
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第2期
- hydrogen bonds;
- hydrophobic;
- sigma and rho parameters;
6.Combination of molecular similarity measures using data fusion

机译：使用数据融合结合分子相似性测量
- 作者：Claire M.R. Ginn;Peter Willett;John Bradshaw
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第0期
- data fusion;
- database searching;
- molecular similarity;
- similarity measure;
7.The applicability of computational chemistry in the evaluation and prediction of drug transport properties

机译：计算化学在药物转运特性评估和预测中的适用性
- 作者：Ulf Norinder;Thomas Osterberg
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第3期
- blood-brain barrier;
- Caco-2 cell membrane permeability;
- human intestinal absorption;
- log D;
- log K_s;
- log P;
- MolSurf;
- PLS;
8.Multiple molecular superpositioning as an effective tool for virtual database screening

机译：多种分子叠加是虚拟数据库筛选的有效工具
- 作者：Christian Lemmen;Marc Zimmermann;Thomas Lengauer
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第0期
- database filtering;
- molecular superpositioning;
- structural alignment;
- virtual screening;
9.Lipophilicity in trans-bilayer transport and subcellular pharmacokinetics

机译：跨双层转运中的亲脂性和亚细胞药代动力学
- 作者：Stefan Balaz
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第3期
- absorption;
- amphiphilicity;
- bilayer/water interface;
- core;
- disposition;
- distribution;
- elimination;
- phospholipids;
- QSTAR;
10.Discovering high-affinity ligands from the computationally predicted structures and affinities of small molecules bound to a target: A virtual screening approach

机译：从与目标结合的小分子的计算预测结构和亲和力中发现高亲和力配体：虚拟筛选方法
- 作者：Tami J. Marrone;Brock A. Luty;Peter. W. Rose
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第0期
- docking;
- drug design;
- SAR by NMR;
- virtual screening;
11.Modeling liquid properties, solvation, and hydrophobicity: A molecular size-based perspective

机译：建模液体性质，溶剂化和疏水性：基于分子大小的观点
- 作者：Peter Buchwald
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第3期
- aqueous solubility;
- hydration;
- hydrogen-bonding;
- hydrophobicity;
- lipophilicity;
- molecular size;
- octanol-water partitioning;
12.Evaluation of reactant-based and product-based approaches to the design of combinatorial libraries

机译：评估基于反应物和基于产物的组合库设计方法
- 作者：Valerie J. Gillet;Orazio Nicolotti
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第0期
- biocativity profiles;
- combinatorial library design;
- diversity;
- product-based selection;
- reactant-based selection;
13.Modifications of the scoring function in FlexX for virtual screening applications

机译：修改FlexX中用于虚拟筛选应用程序的评分功能
- 作者：Martin Stahl
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第0期
- docking;
- hydrogen bonds;
- scoring;
- virtual screening;
14.Observations on the strength of hydrogen bonding

机译：氢键强度的观察
- 作者：Christian Laurence;Michel Berthelot
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第2期
- basicity scale;
- hydrogen bonding strength;
- partition coefficients;
15.Combined molecular mechanical and continuum solvent approach (MM-PBSA/GBSA) to predict ligand binding

机译：结合分子机械和连续溶剂方法（MM-PBSA / GBSA）预测配体结合
- 作者：Irina Massova;Peter A. Kollman
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第2期
- continuum approaches;
- GBSA;
- MM;
- PBSA;
- simulation methods;
16.The hydrophobic fragmental constant approach for calculating log P in octanol/water and aliphatic hydrocarbon/water systems

机译：用于计算辛醇/水和脂肪烃/水系统中log P的疏水性片段常数方法
- 作者：Raimund Mannhold;Roelof F. Rekker
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第2期
17.Predicting binding modes, binding affinities and 'hot spots' for protein-ligand complexes using a knowledge-based scoring function

机译：使用基于知识的评分功能预测蛋白质-配体复合物的结合模式，结合亲和力和“热点”
- 作者：Holger Gohlke;Manfred Hendlich;Gerhard Klebe
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第0期
- binding affinity;
- docking;
- knowledge-based;
- protein-ligand interactions;
- scoring function;
- virtual screening;
18.Computer-assisted synthesis and reaction planning in combinatorial chemistry

机译：组合化学中的计算机辅助合成和反应计划
- 作者：Johann Gasteiger;Matthias Pfortner;Markus Sitzmann;Robert Hollering;Oliver Sacher;Thomas Kostka;Norbert Karg
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第0期
19.Hydrophobic and solvation effects on the solubility of hydroxysteroids in various solvents: Quantitative and qualitative assessment by application of the mobile order and disordr theory

机译：疏水和溶剂化作用对羟基类固醇在各种溶剂中的溶解度的影响：通过移动序和无序理论进行定量和定性评估
- 作者：Paul Ruelle;America Farina-Cuendet;Ulrich W. Kesselring
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第2期
- hydrophobic effect;
- mobile order and disorder theory;
- solubility;
- steroids;
- thermodynamics;
20.Multiple computer-automated structure evaluation model of the plasma protein binding affinity of diverse drugs

机译：多种药物血浆蛋白结合亲和力的多计算机自动结构评估模型
- 作者：Roustem D. Saiakhov;Liliana R. Stefan;Gilles Klopman
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第3期
- binding site;
- drug;
- lipophilicity;
- M-CASE;
- plasma protein binding;
21.Similarity versus docking in 3D virtual screening

机译：3D虚拟筛选中的相似性与对接
- 作者：Jordi Mestres;Ronald M. A. Knegtel
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第0期
- flexible ligand docking;
- flexible ligand superposition;
- molecular similarity;
- thrombin;
- virtual screening;
22.The influence of lipophilicity on the pharmacokinetic behavior of drugs: Concepts and examples

机译：亲脂性对药物药代动力学行为的影响：概念和实例
- 作者：Bernard Testa;Patrizia Crivori;Marianne Reist;Pierre-Alain Carrupt
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第3期
23.Estimating log P with atom/fragments and water solubility with log P

机译：用原子/碎片估计log P，用log P估计水溶性
- 作者：William M. Meylan;Philip H. Howard
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第3期
- estimation;
- log P;
- octanol-water;
- water solubility;
24.Optimization of the drug-likeness of chemical libraries

机译：优化化学库的类药物
- 作者：Jens Sadowski
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第0期
- drug-likeness;
- fingerprints;
- genetic algorithms;
- neural networks;
25.In vitro and in silico affinity fingerprints: Finding similarities beyond structural classes

机译：体外和计算机模拟亲和指纹：发现结构类别以外的相似之处
- 作者：Hans Briem;Uta F. Lessel
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第0期
- affinity fingerprints;
- database searching;
- molecular descriptors;
- molecular similarity;
- QSAR;
- virtual screening;
26.A knowledge-based scoring function for protein-ligand interactions: Probing the reference state

机译：蛋白质-配体相互作用的基于知识的评分功能：探查参考状态
- 作者：Ingo Muegge
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第0期
- Helmholtz free energy;
- PMF scoring;
- protein-ligand binding;
- reference state;
27.Virtual screening with solvation and ligand-induced complementarity

机译：溶剂化和配体诱导的互补性的虚拟筛选
- 作者：Volker Schnecke;Leslie A. Kuhn
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第0期
- bound water;
- dihydrofolate reductase;
- DNA-repair enzymes;
- docking;
- drug design;
- flexibility;
- molecular recognition;
- progesterone receptor;
28.ACD/Log P method description

机译：ACD / Log P方法说明
- 作者：Alanas A. Petrauskas;Eduard A. Kolovanov
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第3期
- ACD/Log P;
- CLOGP;
- correction factors;
- fragmental methods;
- Hansch-Leo approach;
- hydrophobilcity;
- lipophilicity;
- octanol-water;
- partition coefficients;
29.EVA/PLS versus autocorrelationeural network estimation of partition coefficients

机译：EVA / PLS与自相关/神经网络分配系数的估计
- 作者：James Devillers
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第3期
- autocorrelation method;
- EVA descriptors;
- neural network;
- PLS;
30.Estimating aqueous solvation and lipophilicity of small organic molecules: A comparative overview of atom/group contribution methods

机译：估计有机小分子的水溶剂化和亲脂性：原子/基团贡献方法的比较概述
- 作者：Vellarkad N. Viswanadhan;Arup K. Ghose;John J. Wendoloski
- 期刊名称：《Perspectives in Drug Discovery and Design》 | 2000年第3期
- ALOGP;
- ALOGS;
- aqueous solvation;
- atomic constant;
- fragmental method;
- HLOGP;
- HLOGS;
- lipophilicity (log P);
- molecular hologram;
- solvation free energy;

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