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Assessing Molecular Docking Tools for Relative Biological Activity Prediction: A Case Study of Triazole HIV-1 NNRTIs

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Hybrid Steered Molecular Dynamics‐Docking: An Efficient Solution to the Problem of Ranking Inhibitor Affinities Against a Flexible Drug Target.

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Comparative evaluation of eight docking tools for docking and virtual screening accuracy

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DynaDock: A new molecular dynamics‐based algorithm for protein–peptide docking including receptor flexibility

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A Fast Flexible Docking Method using an Incremental Construction Algorithm

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GANM: A protein–ligand docking approach based on genetic algorithm and normal modes

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Novel 1,2,3-thiadiazole derivatives as HIV-1 NNRTIs with improved potency: Synthesis and preliminary SAR studies

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Synthesis and biological evaluation of imidazole thioacetanilides as novel non-nucleoside HIV-1 reverse transcriptase inhibitors

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Tetrazole thioacetanilides: Potent non-nucleoside inhibitors of WT HIV reverse transcriptase and its K103N mutant

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Synthesis and biological evaluations of sulfanyltriazoles as novel HIV-1 non-nucleoside reverse transcriptase inhibitors

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Tri-substituted triazoles as potent non-nucleoside inhibitors of the HIV-1 reverse transcriptase

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Thiotetrazole alkynylacetanilides as potent and bioavailable non-nucleoside inhibitors of the HIV-1 wild type and K103N/Y181C double mutant reverse transcriptases

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Triazole derivatives as non-nucleoside inhibitors of HIV-1 reverse transcriptase—Structure–activity relationships and crystallographic analysis

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The design and synthesis of diaryl ether second generation HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) with enhanced potency versus key clinical mutations

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1,2,3-Thiadiazole thioacetanilides as a novel class of potent HIV-1 non-nucleoside reverse transcriptase inhibitors

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Investigation on the role of the tetrazole in the binding of thiotetrazolylacetanilides with HIV-1 wild type and K103N/Y181C double mutant reverse transcriptases

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Substituted tetrahydroquinolines as potent allosteric inhibitors of reverse transcriptase and its key mutants

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Structure-based bioisosterism design, synthesis and biological evaluation of novel 1,2,4-triazin-6-ylthioacetamides as potent HIV-1 NNRTIs

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Analysis of the molecular interactions of the potent analgesic S1RA with the σ1 receptor

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Consensus scoring for ligand/protein interactions

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An Extensive Test of 14 Scoring Functions Using the PDBbind Refined Set of 800 Protein−Ligand Complexes

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Rapid Flexible Docking Using a Stochastic Rotamer Library of Ligands

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Consensus Docking: Improving the Reliability of Docking in a Virtual Screening Context

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Structure−Activity Relationship and Comparative Docking Studies for Cycloguanil Analogs as PfDHFR-TS Inhibitors

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Recipes for the Selection of Experimental Protein Conformations for Virtual Screening

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Ensemble Docking into Multiple Crystallographically Derived Protein Structures: An Evaluation Based on the Statistical Analysis of Enrichments

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The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

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Detailed Analysis of Scoring Functions for Virtual Screening

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