机译:汇总高吞吐量虚拟筛选,对接和分子动力学模拟的多种电子药物模型,以发现疟原虫乳酸脱氢酶(PFLDH)的潜在抑制剂
School of Chemistry University of Hyderabad Hyderabad India;
A; percentage of active; Y; percentage of yield; A; hydrogen bond acceptor; ADME; ADME; absorption; distribution; metabolism and excretion; CG; conjugate gradient; D; hydrogen bond donor; e-pharmacophore; e-pharmacophore; energy-optimized pharmacophore; EF; enrichment factor; GH; goodness of hit; Glide XP; extra precision; H; hydrophobic; HTVS; high throughput virtual screening; MD; Molecular dynamics; molecular docking; molecular dynamics simulation; N; negative ionizable; OPLS; optimized potential for liquid simulations; PDB; protein data bank; PfLDH; Plasmodium falciparum lactate dehydrogenase; Plasmodium falciparum lactate dehydrogenase; R; ring aromatic; RMSD; root mean square deviation; RMSF; root mean square fluctuation; ROC; receiver operating characteristic; SD; steepest descent; SP; standard precision; VdW; Van der Waals;
机译:汇总高吞吐量虚拟筛选,对接和分子动力学模拟的多种电子药物模型,以发现疟原虫乳酸脱氢酶(PFLDH)的潜在抑制剂
机译:e-药物模型,虚拟筛选,分子动力学模拟和硅Inape Adme分析,用于鉴定宫颈癌的潜在E6抑制剂
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机译:197年e-pharagophore建模,多种对接策略和分子动态模拟的组合,以发现Bace1的新拮抗剂