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Journal of Medicinal Chemistry, ISSN 0022-2623, 10/2006, Volume 49, Issue 21, pp. 6177 - 6196
A novel scoring function to estimate protein-ligand binding affinities has been developed and implemented as the Glide 4.0 XP scoring function and docking... 
CHEMISTRY, MEDICINAL | COLLAPSE | DATABASE | ACCURATE DOCKING | BINDING AFFINITIES | LIQUID WATER | MOLECULAR DOCKING | SALT-BRIDGES | FREE-ENERGY | FLEXIBLE DOCKING | GENETIC ALGORITHM | Algorithms | Hydrogen Bonding | Metals - chemistry | Water - chemistry | Models, Molecular | Ligands | Entropy | Proteins - chemistry | Binding Sites | Quantitative Structure-Activity Relationship
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 07/2013, Volume 53, Issue 7, pp. 1689 - 1699
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 07/2018, Volume 58, Issue 7, pp. 1441 - 1458
Increased interest in covalent drug discovery led to the development of computer programs predicting binding mode and affinity of covalent inhibitors. Here we... 
DESIGN | CHEMISTRY, MEDICINAL | PROTEIN | DRUG DISCOVERY | REACTIVITY | COMPUTER SCIENCE, INFORMATION SYSTEMS | KINASE INHIBITORS | CHEMISTRY, MULTIDISCIPLINARY | MEDICINAL CHEMISTRY | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | LIGANDS | ACCURATE DOCKING | MICHAEL ACCEPTORS | BINDING-SITES
Journal Article
Chemical Biology & Drug Design, ISSN 1747-0277, 06/2019, Volume 93, Issue 6, pp. 1105 - 1116
The utilization of inverse docking methods for target identification has been driven by an increasing demand for efficient tools for detecting potential drug... 
inverse docking | Z‐score | molecular docking | virtual screening | Z-score | PROTEIN TARGETS | DESIGN | CHEMISTRY, MEDICINAL | SMALL-MOLECULE | BIOCHEMISTRY & MOLECULAR BIOLOGY | DRUG DISCOVERY | PREDICTION | FARNESYL DIPHOSPHATE SYNTHASE | ACCURATE DOCKING | INHIBITORS | RECEPTOR FLEXIBILITY | WEB SERVER
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 07/2007, Volume 47, Issue 4, pp. 1504 - 1519
Virtual screening benchmarking studies were carried out on 11 targets to evaluate the performance of three commonly used approaches: 2D ligand similarity... 
ENRICHMENT FACTORS | POSE PREDICTION | COMPUTER SCIENCE, INFORMATION SYSTEMS | RECEPTOR | GLIDE | CHEMISTRY, MULTIDISCIPLINARY | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | MOLECULAR-DOCKING | DISTANCE GEOMETRY | ACCURATE DOCKING | HIGH-THROUGHPUT DOCKING | SIMILARITY | TOOLS | Ligands | Molecular Structure | Binding Sites | Chemistry, Pharmaceutical
Journal Article
Journal of Medicinal Chemistry, ISSN 0022-2623, 2007, Volume 50, Issue 26, pp. 6507 - 6518
Journal Article