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Binding Mode Prediction of Cytochrome P450 and Thymidine Kinase Protein−Ligand Complexes by Consideration of Water and Rescoring in Automated Docking
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Oxygen and Xenobiotic Reductase Activities of Cytochrome P450
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Computational prediction of drug binding and rationalisation of selectivity towards cytochromes P450
inferred← citeshttps://doi.org/10.1517/17460441.2011.534452openalex-snapshot
Accounting for water molecules in drug design
inferred← citeshttps://doi.org/10.2174/0929867311320180002openalex-snapshot
Protein-Ligand Docking in the New Millennium – A Retrospective of 10 Years in the Field
inferred← citeshttps://doi.org/10.2174/138620709789824736openalex-snapshot
Protein-Protein Interaction Inhibition (2P2I): Fewer and Fewer Undruggable Targets
inferred← citeshttps://doi.org/10.2174/138620711795508412openalex-snapshot
In Silico Prediction of Cytochrome P450-Mediated Drug Metabolism
inferred← citeshttps://doi.org/10.2174/1389200218666170316093301openalex-snapshot
Drug Metabolism in Preclinical Drug Development: A Survey of the Discovery Process, Toxicology, and Computational Tools
inferred← citeshttps://doi.org/10.2174/138955712800493807openalex-snapshot
QSAR and QM/MM Approaches Applied to Drug Metabolism Prediction
inferred← citeshttps://doi.org/10.2174/157340909789577856openalex-snapshot
Modeling Reality for Optimal Docking of Small Molecules to Biological Targets
inferred← citeshttps://doi.org/10.3390/ijms241411784openalex-snapshot
The Advances and Limitations of the Determination and Applications of Water Structure in Molecular Engineering
inferred← citeshttps://doi.org/10.3390/molecules201018732openalex-snapshot
Charting a Path to Success in Virtual Screening
inferred← citeshttps://doi.org/10.3390/molecules21111604openalex-snapshot
AutoDock-GIST: Incorporating Thermodynamics of Active-Site Water into Scoring Function for Accurate Protein-Ligand Docking
inferred← citeshttps://doi.org/10.3390/molecules24162971openalex-snapshot
Sabotage at the Powerhouse? Unraveling the Molecular Target of 2-Isopropylbenzaldehyde Thiosemicarbazone, a Specific Inhibitor of Aflatoxin Biosynthesis and Sclerotia Development in Aspergillus flavus, Using Yeast as a Model System
inferred← citeshttps://doi.org/10.3390/molecules24173174openalex-snapshot
The Effect of Flavonoid Aglycones on the CYP1A2, CYP2A6, CYP2C8 and CYP2D6 Enzymes Activity
inferred← citeshttps://doi.org/10.34626/0hnm-hn65openalex-snapshot
New Computational Methods to Calculate Drug-Receptor Binding Free Energies
inferred← citeshttps://doi.org/10.4172/jpb.1000069openalex-snapshot
In-silico Interaction Studies of Quinazoline Derivatives for their Inhibitory Action on Both Wild and Mutant EGFRs
inferred← citeshttps://doi.org/10.6026/97320630010157openalex-snapshot
Pharmacophore and Virtual Screening of JAK3 inhibitors
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