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Consideration of Molecular Weight during Compound Selection in Virtual Target-Based Database Screening

https://doi.org/10.1021/ci020055f

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What this work says

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

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Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization

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Predictiveness curves in virtual screening

inferred← citeshttps://doi.org/10.1186/s13321-021-00516-0openalex-snapshot

Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study

inferred← citeshttps://doi.org/10.1186/s13321-022-00646-zopenalex-snapshot

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

inferred← citeshttps://doi.org/10.1371/journal.pcbi.1002288openalex-snapshot

Deciphering the Arginine-Binding Preferences at the Substrate-Binding Groove of Ser/Thr Kinases by Computational Surface Mapping

inferred← citeshttps://doi.org/10.1371/journal.pone.0011955openalex-snapshot

Virtual Screening for HIV Protease Inhibitors: A Comparison of AutoDock 4 and Vina

inferred← citeshttps://doi.org/10.1371/journal.pone.0121424openalex-snapshot

Structure- and Ligand-Based Virtual Screening Identifies New Scaffolds for Inhibitors of the Oncoprotein MDM2

inferred← citeshttps://doi.org/10.1371/journal.pone.0186869openalex-snapshot

A composite docking approach for the identification and characterization of ectosteric inhibitors of cathepsin K

inferred← citeshttps://doi.org/10.2147/aabc.s63749openalex-snapshot

In silico predictive model to determine vector-mediated transport properties for the blood–brain barrier choline transporter

inferred← citeshttps://doi.org/10.2174/156802607779318334openalex-snapshot

Computational Identification of Inhibitors of Protein-Protein Interactions

inferred← citeshttps://doi.org/10.2174/156802609789044416openalex-snapshot

Development of Extracellular Signal-Regulated Kinase Inhibitors

inferred← citeshttps://doi.org/10.26434/chemrxiv.14138147openalex-snapshot

Comparison of Structure- and Ligand-Based Scoring Functions for Deep Generative Models: A GPCR Case Study

inferred← citeshttps://doi.org/10.3389/fchem.2018.00140openalex-snapshot

Discovery of Natural Products as Novel and Potent FXR Antagonists by Virtual Screening

inferred← citeshttps://doi.org/10.3389/fmolb.2021.816166openalex-snapshot

A Computer-Aided Approach for the Discovery of D-Peptides as Inhibitors of SARS-CoV-2 Main Protease

inferred← citeshttps://doi.org/10.3389/fmolb.2022.1064199openalex-snapshot

Structural investigation of human cystine/glutamate antiporter system xc− (Sxc−) using homology modeling and molecular dynamics

inferred← citeshttps://doi.org/10.3390/antibiotics5030030openalex-snapshot

The Search for Herbal Antibiotics: An In-Silico Investigation of Antibacterial Phytochemicals

inferred← citeshttps://doi.org/10.3390/antiox11071337openalex-snapshot

Valeriana pilosa Roots Essential Oil: Chemical Composition, Antioxidant Activities, and Molecular Docking Studies on Enzymes Involved in Redox Biological Processes

inferred← citeshttps://doi.org/10.3390/biom14050544openalex-snapshot

Virtual Screening of Small Molecules Targeting BCL2 with Machine Learning, Molecular Docking, and MD Simulation

inferred← citeshttps://doi.org/10.3390/ijms21103426openalex-snapshot

Essential Oils as Antiviral Agents, Potential of Essential Oils to Treat SARS-CoV-2 Infection: An In-Silico Investigation

inferred← citeshttps://doi.org/10.3390/ijms24119244openalex-snapshot

Antidepressant Effects of Essential Oils: A Review of the Past Decade (2012–2022) and Molecular Docking Study of Their Major Chemical Components

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/molecules22060983openalex-snapshot

Evaluation of the Antidiabetic Activity and Chemical Composition of Geranium collinum Root Extracts—Computational and Experimental Investigations

inferred← citeshttps://doi.org/10.3390/molecules27196710openalex-snapshot

The Discovery of Small Allosteric and Active Site Inhibitors of the SARS-CoV-2 Main Protease via Structure-Based Virtual Screening and Biological Evaluation

inferred← citeshttps://doi.org/10.3390/molecules28114323openalex-snapshot

Discovery of New 2-Phenylamino-3-acyl-1,4-naphthoquinones as Inhibitors of Cancer Cells Proliferation: Searching for Intra-Cellular Targets Playing a Role in Cancer Cells Survival

inferred← citeshttps://doi.org/10.3390/molecules30214181openalex-snapshot

The Discovery of Small ERK5 Inhibitors via Structure-Based Virtual Screening, Biological Evaluation and MD Simulations

inferred← citeshttps://doi.org/10.3390/ph16111547openalex-snapshot

Cleomin Exerts Acute Antinociceptive Effects in Mice via GABAB and Muscarinic Receptors

inferred← citeshttps://doi.org/10.3390/ph18101511openalex-snapshot

1-Nitro-2-Phenylethane as a Multitarget Candidate for Cognitive and Psychiatric Disorders: Insights from In Silico and Behavioral Approaches

inferred← citeshttps://doi.org/10.3390/scipharm85010005openalex-snapshot

Natural Products as New Treatment Options for Trichomoniasis: A Molecular Docking Investigation

inferred← citeshttps://doi.org/10.3410/f.3334971.3023070openalex-snapshot

Faculty Opinions recommendation of A small-molecule inhibitor of BCL6 kills DLBCL cells in vitro and in vivo.

inferred← citeshttps://doi.org/10.4049/jimmunol.1602059openalex-snapshot

Novel Noncatalytic Substrate-Selective p38α-Specific MAPK Inhibitors with Endothelial-Stabilizing and Anti-Inflammatory Activity

inferred← citeshttps://doi.org/10.4155/ebo.13.141openalex-snapshot

Computational approaches for the design of protein–protein interaction inhibitors

inferred← citeshttps://doi.org/10.5283/epub.10202openalex-snapshot

Structure-based design of hyaluronidase inhibitors

inferred← citeshttps://doi.org/10.5283/epub.2664openalex-snapshot

Generation of a homology model of the human histamine H₃ receptor for ligand docking and pharmacophore-based screening

inferred← citeshttps://doi.org/10.5287/ora-o5xqbegvqopenalex-snapshot

Stratagems for effective function evaluation in computational chemistry

inferred← citeshttps://doi.org/10.6084/m9.figshare.14594366openalex-snapshot

Additional file 1 of Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study

inferred← citeshttps://doi.org/10.6084/m9.figshare.21269449openalex-snapshot

Additional file 1 of Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

inferred← citeshttps://doi.org/10.70675/8a9b378cz83a3z42f8za20bzdd25e08822b5openalex-snapshot

Conception de médicaments contre le virus de la bronchiolite à partir d'une nouvelle cible thérapeutique

inferred← citeshttps://doi.org/10.70675/9ec10756ze898z4558z9e97zba079af2b3b0openalex-snapshot

Innovative inhibition strategy against functional structural transitions of essential pathogenic factors : Computational applications to Malarial and Neurotransmitter targets

inferred← citeshttps://doi.org/10.7324/japs.2016.60405openalex-snapshot

Synthesis, Evaluation and Docking Study of 1, 3, 5-Triazine Derivatives as Cytotoxic Agents against Lung Cancer

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