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Scoring Ensembles of Docked Protein:Ligand Interactions for Virtual Lead Optimization
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Outgoing claims: the papers this work cites, builds on, or argues with.
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In pursuit of virtual lead optimization: Pruning ensembles of receptor structures for increased efficiency and accuracy during docking
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Molecular docking to ensembles of protein structures 1 1Edited by B. Honig
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Structure refinement with molecular dynamics and a Boltzmann-weighted ensemble
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Structure-Guided Development of Efficacious Antifungal Agents Targeting Candida glabrata Dihydrofolate Reductase
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The large deviation approach to statistical mechanics
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Incorporating Dynamics in E. coli Dihydrofolate Reductase Enhances Structure-Based Drug Discovery
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Characterizing Loop Dynamics and Ligand Recognition in Human- and Avian-Type Influenza Neuraminidases via Generalized Born Molecular Dynamics and End-Point Free Energy Calculations
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Surflex: Fully Automatic Flexible Molecular Docking Using a Molecular Similarity-Based Search Engine
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Parameter Estimation for Scoring Protein−Ligand Interactions Using Negative Training Data
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Highly Efficient Ligands for Dihydrofolate Reductase from Cryptosporidium hominis and Toxoplasma gondii Inspired by Structural Analysis
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Synthetic and Crystallographic Studies of a New Inhibitor Series Targeting Bacillus anthracis Dihydrofolate Reductase
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Structure-Based Approach to the Development of Potent and Selective Inhibitors of Dihydrofolate Reductase from Cryptosporidium
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Impact of Plasticity and Flexibility on Docking Results for Cytochrome P450 2D6: A Combined Approach of Molecular Dynamics and Ligand Docking
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Dihydropyrancarboxamides Related to Zanamivir: A New Series of Inhibitors of Influenza Virus Sialidases. 2. Crystallographic and Molecular Modeling Study of Complexes of 4-Amino-4H-pyran-6-carboxamides and Sialidase from Influenza Virus Types A and B
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X-ray Crystallographic Studies of Candida albicans Dihydrofolate Reductase
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FlexE ensemble docking approach to virtual screening for CDK2 inhibitors
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Probing the Active Site of Candida glabrata Dihydrofolate Reductase with High Resolution Crystal Structures and the Synthesis of New Inhibitors
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Scope and Limitation of Ligand Docking: Methods, Scoring Functions and Protein Targets
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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ChemInform Abstract: Scoring Ensembles of Docked Protein: Ligand Interactions for Virtual Lead Optimization.
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