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Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/bip.20497openalex-snapshot
Restrained molecular dynamics simulations of HIV‐1 protease: The first step in validating a new target for drug design
inferredcites →https://doi.org/10.1002/jcc.10128openalex-snapshot
Fast, efficient generation of high‐quality atomic charges. AM1‐BCC model: II. Parameterization and validation
inferredcites →https://doi.org/10.1002/jcc.10306openalex-snapshot
Detailed analysis of grid‐based molecular docking: A case study of CDOCKER—A CHARMm‐based MD docking algorithm
inferredcites →https://doi.org/10.1002/jcc.20035openalex-snapshot
Development and testing of a general amber force field
inferredcites →https://doi.org/10.1002/jcc.21256openalex-snapshot
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
inferredcites →https://doi.org/10.1002/jcc.21295openalex-snapshot
λ‐Dynamics free energy simulation methods
inferredcites →https://doi.org/10.1002/jcc.21334openalex-snapshot
AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
inferredcites →https://doi.org/10.1002/jcc.540130812openalex-snapshot
THE weighted histogram analysis method for free‐energy calculations on biomolecules. I. The method
inferredcites →https://doi.org/10.1002/prot.22711openalex-snapshot
Improved side‐chain torsion potentials for the Amber ff99SB protein force field
inferredcites →https://doi.org/10.1007/s10822-010-9363-3openalex-snapshot
Prediction of protein–ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations
inferredcites →https://doi.org/10.1007/s10822-014-9709-3openalex-snapshot
Virtual screening with AutoDock Vina and the common pharmacophore engine of a low diversity library of fragments and hits against the three allosteric sites of HIV integrase: participation in the SAMPL4 protein–ligand binding challenge
inferredcites →https://doi.org/10.1007/s10822-014-9711-9openalex-snapshot
Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge
inferredcites →https://doi.org/10.1007/s10822-014-9723-5openalex-snapshot
Blind prediction of HIV integrase binding from the SAMPL4 challenge
inferredcites →https://doi.org/10.1016/0097-8485(84)85001-9openalex-snapshot
Analysis of residuals from multidimensional model fitting
inferredcites →https://doi.org/10.1016/0097-8485(84)85020-2openalex-snapshot
Ligand-receptor interactions
inferredcites →https://doi.org/10.1016/b978-0-12-386485-7.00002-8openalex-snapshot
Recent theoretical and computational advances for modeling protein–ligand binding affinities
inferredcites →https://doi.org/10.1016/j.bpj.2009.10.040openalex-snapshot
Free Energy Profile of RNA Hairpins: A Molecular Dynamics Simulation Study
inferredcites →https://doi.org/10.1016/j.bpj.2012.05.046openalex-snapshot
Insights from Free-Energy Calculations: Protein Conformational Equilibrium, Driving Forces, and Ligand-Binding Modes
inferredcites →https://doi.org/10.1016/j.sbi.2011.01.010openalex-snapshot
Advances in all atom sampling methods for modeling protein–ligand binding affinities
inferredcites →https://doi.org/10.1016/j.sbi.2011.01.011openalex-snapshot
Alchemical free energy methods for drug discovery: progress and challenges
inferredcites →https://doi.org/10.1016/s0006-3495(96)79267-6openalex-snapshot
Thermodynamic stability of water molecules in the bacteriorhodopsin proton channel: a molecular dynamics free energy perturbation study
inferredcites →https://doi.org/10.1016/s0006-3495(97)78756-3openalex-snapshot
The statistical-thermodynamic basis for computation of binding affinities: a critical review
inferredcites →https://doi.org/10.1021/ar800236topenalex-snapshot
Efficient Drug Lead Discovery and Optimization
inferredcites →https://doi.org/10.1021/cb300611popenalex-snapshot
Small Molecule Regulation of Protein Conformation by Binding in the Flap of HIV Protease
inferredcites →https://doi.org/10.1021/ct1002913openalex-snapshot
Binding Energy Distribution Analysis Method (BEDAM) for Estimation of Protein−Ligand Binding Affinities
inferredcites →https://doi.org/10.1021/ct300911aopenalex-snapshot
Modeling Local Structural Rearrangements Using FEP/REST: Application to Relative Binding Affinity Predictions of CDK2 Inhibitors
inferredcites →https://doi.org/10.1021/ct400003ropenalex-snapshot
Large Scale Affinity Calculations of Cyclodextrin Host–Guest Complexes: Understanding the Role of Reorganization in the Molecular Recognition Process
inferredcites →https://doi.org/10.1021/ct700032nopenalex-snapshot
Confine-and-Release Method: Obtaining Correct Binding Free Energies in the Presence of Protein Conformational Change
inferredcites →https://doi.org/10.1021/ct700301qopenalex-snapshot
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
inferredcites →https://doi.org/10.1021/ct800011mopenalex-snapshot
Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria
inferredcites →https://doi.org/10.1021/ct900234uopenalex-snapshot
The AGBNP2 Implicit Solvation Model
inferredcites →https://doi.org/10.1021/ja00220a003openalex-snapshot
Calculation of the free energy of association of nucleic acid bases in vacuo and water solution
inferredcites →https://doi.org/10.1021/ja00273a048openalex-snapshot
Dynamics and design of enzymes and inhibitors
inferredcites →https://doi.org/10.1021/ja047115dopenalex-snapshot
Free Energy, Entropy, and Induced Fit in Host−Guest Recognition: Calculations with the Second-Generation Mining Minima Algorithm
inferredcites →https://doi.org/10.1021/ja058211xopenalex-snapshot
HIV-1 Protease Flaps Spontaneously Close to the Correct Structure in Simulations Following Manual Placement of an Inhibitor into the Open State
inferredcites →https://doi.org/10.1021/ja2008032openalex-snapshot
Insights into the Dynamics of HIV-1 Protease: A Kinetic Network Model Constructed from Atomistic Simulations
inferredcites →https://doi.org/10.1021/ja209924vopenalex-snapshot
Targeting the von Hippel–Lindau E3 Ubiquitin Ligase Using Small Molecules To Disrupt the VHL/HIF-1α Interaction
inferredcites →https://doi.org/10.1021/ja800893dopenalex-snapshot
Solution Structure of HIV-1 Protease Flaps Probed by Comparison of Molecular Dynamics Simulation Ensembles and EPR Experiments
inferredcites →https://doi.org/10.1021/ja9621760openalex-snapshot
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
inferredcites →https://doi.org/10.1021/ja963568+openalex-snapshot
Inclusion of Loss of Translational and Rotational Freedom in Theoretical Estimates of Free Energies of Binding. Application to a Complex of Benzene and Mutant T4 Lysozyme
inferredcites →https://doi.org/10.1021/jm0306430openalex-snapshot
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
inferredcites →https://doi.org/10.1021/jm030644sopenalex-snapshot
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening
inferredcites →https://doi.org/10.1021/jm050540copenalex-snapshot
Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects
inferredcites →https://doi.org/10.1021/jm051256oopenalex-snapshot
Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes
inferredcites →https://doi.org/10.1021/jm100488wopenalex-snapshot
Complementarity Between a Docking and a High-Throughput Screen in Discovering New Cruzain Inhibitors
inferredcites →https://doi.org/10.1021/jm201134mopenalex-snapshot
Computationally-Guided Optimization of a Docking Hit to Yield Catechol Diethers as Potent Anti-HIV Agents
inferredcites →https://doi.org/10.1021/jm201497kopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jm901386eopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp003919dopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp0217839openalex-snapshot
Absolute Binding Free Energies: A Quantitative Approach for Their Calculation
inferredcites →https://doi.org/10.1021/jp204047bopenalex-snapshot
Elucidating the Energetics of Entropically Driven Protein–Ligand Association: Calculations of Absolute Binding Free Energy and Entropy
inferredcites →https://doi.org/10.1021/jp807701hopenalex-snapshot
Computations of Standard Binding Free Energies with Molecular Dynamics Simulations
inferredcites →https://doi.org/10.1021/jp972699+openalex-snapshot
Efficient and Flexible Algorithm for Free Energy Calculations Using the λ-Dynamics Approach
inferredcites →https://doi.org/10.1038/328551a0openalex-snapshot
Free energy perturbation calculations on binding and catalysis after mutating Asn 155 in subtilisin
inferredcites →https://doi.org/10.1039/c3cp54164aopenalex-snapshot
Current and emerging opportunities for molecular simulations in structure-based drug design
inferredcites →https://doi.org/10.1063/1.1999637openalex-snapshot
Direct calculation of the binding free energies of FKBP ligands
inferredcites →https://doi.org/10.1063/1.2221683openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.2978177openalex-snapshot
Statistically optimal analysis of samples from multiple equilibrium states
inferredcites →https://doi.org/10.1063/1.445869openalex-snapshot
Comparison of simple potential functions for simulating liquid water
inferredcites →https://doi.org/10.1063/1.449208openalex-snapshot
Monte Carlo simulation of differences in free energies of hydration
inferredcites →https://doi.org/10.1063/1.454895openalex-snapshot
Efficient computation of absolute free energies of binding by computer simulations. Application to the methane dimer in water
inferredcites →https://doi.org/10.1063/1.472109openalex-snapshot
λ-dynamics: A new approach to free energy calculations
inferredcites →https://doi.org/10.1073/pnas.83.4.833openalex-snapshot
Theoretical calculation of relative binding affinity in host-guest systems.
inferredcites →https://doi.org/10.1093/bioinformatics/btt055openalex-snapshot
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
inferredcites →https://doi.org/10.1110/ps.03468904openalex-snapshot
HIV‐1 protease molecular dynamics of a wild‐type and of the V82F/I84V mutant: Possible contributions to drug resistance and a potential new target site for drugs
inferredcites →https://doi.org/10.1111/cbdd.12227openalex-snapshot
Crystallographic Fragment‐Based Drug Discovery: Use of a Brominated Fragment Library Targeting HIV Protease
inferredcites →https://doi.org/10.1111/j.1747-0285.2009.00943.xopenalex-snapshot
Fragment‐Based Screen against HIV Protease
inferredcites →https://doi.org/10.1126/science.3576184openalex-snapshot
Free Energy Calculations by Computer Simulation
inferredcites →https://doi.org/10.1146/annurev.biophys.27.1.249openalex-snapshot
INHIBITORS OF HIV-1 PROTEASE: A Major Success of Structure-Assisted Drug Design
inferredcites →https://doi.org/10.1529/biophysj.106.084301openalex-snapshot
Absolute Binding Free Energy Calculations Using Molecular Dynamics Simulations with Restraining Potentials
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inferred← citeshttps://doi.org/10.1002/jcc.70074openalex-snapshot
Parallelized Tools for the Preparation and Curation of Large Libraries for Virtual Screening
inferred← citeshttps://doi.org/10.1002/jcc.70124openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/med.21430openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/pro.2708openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/slct.202101852openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/slct.202405342openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-4939-9666-7_10openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-032-19536-4_8openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-023-05538-zopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10822-016-9952-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10822-019-00227-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10822-021-00397-3openalex-snapshot
Evaluation of log P, pKa, and log D predictions from the SAMPL7 blind challenge
inferred← citeshttps://doi.org/10.1007/s10822-022-00446-5openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11030-026-11682-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s12247-025-10258-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s12539-017-0280-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s13596-020-00426-wopenalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.biopha.2024.116734openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2021.127953openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2016.09.015openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2016.11.018openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2019.107451openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.143466openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.sbi.2018.09.002openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01073openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01167openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00867openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00134openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00640openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b00497openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acschembio.9b00725openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jacs.8b10836openalex-snapshot
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inferred← citeshttps://doi.org/10.1038/s41598-017-05896-8openalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c5cp05519aopenalex-snapshot
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inferred← citeshttps://doi.org/10.1080/10610278.2024.2440343openalex-snapshot
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inferred← citeshttps://doi.org/10.1080/17460441.2019.1613368openalex-snapshot
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inferred← citeshttps://doi.org/10.1089/cmb.2019.0201openalex-snapshot
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inferred← citeshttps://doi.org/10.1101/2023.11.29.569269openalex-snapshot
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inferred← citeshttps://doi.org/10.1101/286542openalex-snapshot
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inferred← citeshttps://doi.org/10.1146/annurev-biophys-070816-033654openalex-snapshot
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inferred← citeshttps://doi.org/10.3389/fmolb.2022.879212openalex-snapshot
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inferred← citeshttps://doi.org/10.3410/f.734280524.793552639openalex-snapshot
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inferred← citeshttps://doi.org/10.35537/10915/51575openalex-snapshot
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inferred← citeshttps://doi.org/10.4103/2221-1691.260399openalex-snapshot
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inferred← citeshttps://doi.org/10.54085/ap.2024.13.1.87openalex-snapshot
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Additional file 1 of Virtual screening of Indonesian herbal compounds as COVID-19 supportive therapy: machine learning and pharmacophore modeling approaches
inferred← citeshttps://doi.org/10.6084/m9.figshare.20430716openalex-snapshot
Additional file 2 of Virtual screening of Indonesian herbal compounds as COVID-19 supportive therapy: machine learning and pharmacophore modeling approaches
inferred← citeshttps://doi.org/10.6084/m9.figshare.20430719openalex-snapshot
Additional file 3 of Virtual screening of Indonesian herbal compounds as COVID-19 supportive therapy: machine learning and pharmacophore modeling approaches
inferred← citeshttps://doi.org/10.6084/m9.figshare.20430722openalex-snapshot
Additional file 4 of Virtual screening of Indonesian herbal compounds as COVID-19 supportive therapy: machine learning and pharmacophore modeling approaches
inferred← citeshttps://doi.org/10.6084/m9.figshare.20430725openalex-snapshot
Additional file 5 of Virtual screening of Indonesian herbal compounds as COVID-19 supportive therapy: machine learning and pharmacophore modeling approaches
inferred← citeshttps://doi.org/10.6084/m9.figshare.20430728openalex-snapshot
Additional file 6 of Virtual screening of Indonesian herbal compounds as COVID-19 supportive therapy: machine learning and pharmacophore modeling approaches
inferred← citeshttps://doi.org/10.6084/m9.figshare.20430731openalex-snapshot
Additional file 7 of Virtual screening of Indonesian herbal compounds as COVID-19 supportive therapy: machine learning and pharmacophore modeling approaches
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