Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: conformationally flexible docking by evolutionary programming.
By D. Gehlhaar, Gennady M Verkhivker, P. Rejto, C. Sherman, David B. Fogel, L. Fogel, S. Freer. 1995
Subfields: Computational Chemistry & Drug Discovery
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
In Computational Chemistry & Drug Discovery
- Shengyou Huang
- Xiaoqin Zou
- Jinn-Moon Yang
- Shaomeng Wang
- Renxiao Wang
- Robin Taylor
- Peter Willett
- António J. M. Ribeiro
Citations in the corpus
- Molecular Docking and Structure-Based Drug Design Strategies (2015, neutral): “…[60] PMF_Score [83] ICM [46] X_Score [66] MotifScore [84] LigandFit [47] F_Score [73] RF_Score [85] Molegro Virtual Docker [48] Fresno [75] PESD_SVM [86] SYBYL_G-Score [73] SCORE [76] PoseScore [87] SYBYL_D-Score [73] LUDI [77] MedusaScore [74] SFCscore [78] HYDE [79] LigScore [80] PLP [81]”
- Molecular docking: a powerful approach for structure-based drug discovery. (2011, background): “LUDI [57], PLP [78, 79, 82], ChemScore [83] are examples derived from empirical scoring functions Knowledge-based scoring functions [84-89] use statistical analysis of ligand-protein complexes crystal structures to obtain the interatomic contact frequencies and/or distances between the ligand and pr”
- Comparative evaluation of 11 scoring functions for molecular docking. (2003, methodology): “1bbz 5.82 1.65 ABL tyrosine kinase/peptide ligand 1fmo 8.64 2.20 phosphotransferase/inhibitor PKI( 5-24 ) 2xim 2.28 2.30 D-xylose isomerase/xylitol 2pk4 4.32 2.25 plasminogen kringle 4/aminocaproic acid 4xia 1.54 2.30 D-xylose isomerase/D-sorbitol 1inc 8.00 1.94 porcine pancreatic elastase/benzoxa- ”
- Advances and Challenges in Protein-Ligand Docking (2010, background): “GlideScore [51,52], PLP [119,120], SYBYL/F-Score [55], LigScore [118], LUDI [115,117], SCORE [116], X-Score [121], ChemScore [114], MedusaScore [122], AIScore [123], and SFCscore [124] are examples of empirical scoring functions.”
- Identify drug repurposing candidates by mining the Protein Data Bank (2011, methodology): “To rank the repurposed fragments, we use the piecewise linear potential (PLP) inter scoring function [10], which was identified in a previous work as a simple and successful function to rank repurposed fragments and hybrids of them [9].”