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Toward Fully Automated High Performance Computing Drug Discovery: A Massively Parallel Virtual Screening Pipeline for Docking and Molecular Mechanics/Generalized Born Surface Area Rescoring to Improve Enrichment
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inferred← citeshttps://doi.org/10.1186/s40537-024-00929-2openalex-snapshot
High-performance computing in healthcare: An automatic literature analysis perspective
inferred← citeshttps://doi.org/10.1371/journal.pone.0106298openalex-snapshot
Adverse Drug Reaction Prediction Using Scores Produced by Large-Scale Drug-Protein Target Docking on High-Performance Computing Machines
inferred← citeshttps://doi.org/10.1371/journal.pone.0174336openalex-snapshot
Towards a critical evaluation of an empirical and volume-based solvation function for ligand docking
inferred← citeshttps://doi.org/10.1371/journal.pone.0198484openalex-snapshot
Insight into the substrate specificity change caused by the Y227H mutation of α-glucosidase III from the European honeybee (Apis mellifera) through molecular dynamics simulations
inferred← citeshttps://doi.org/10.1371/journal.pone.0289887openalex-snapshot
Exploring the potential of approved drugs for triple-negative breast cancer treatment by targeting casein kinase 2: Insights from computational studies
inferred← citeshttps://doi.org/10.2174/1568026616666161117112604openalex-snapshot
A Comprehensive Docking and MM/GBSA Rescoring Study of Ligand Recognition upon Binding Antithrombin
inferred← citeshttps://doi.org/10.2174/1570180819666220512115015openalex-snapshot
Assessing the Performance of GOLD, Glide and MM-GBSA on a Dataset of Hydrazide-hydrazone-based Tuberculostatics
inferred← citeshttps://doi.org/10.29356/jmcs.v66i3.1683openalex-snapshot
Docking Based Identification of Bioactive Diosmin as Potential Multi-Targeted Anti SARS-Cov-2 Agent
inferred← citeshttps://doi.org/10.3389/fchem.2018.00043openalex-snapshot
An Efficient Implementation of the Nwat-MMGBSA Method to Rescore Docking Results in Medium-Throughput Virtual Screenings
inferred← citeshttps://doi.org/10.3389/fmolb.2018.00015openalex-snapshot
Re-sensitizing Multidrug Resistant Bacteria to Antibiotics by Targeting Bacterial Response Regulators: Characterization and Comparison of Interactions between 2-Aminoimidazoles and the Response Regulators BfmR from Acinetobacter baumannii and QseB from Francisella spp.
inferred← citeshttps://doi.org/10.3389/fmolb.2019.00052openalex-snapshot
Comparative Analysis of Electrostatic Models for Ligand Docking
inferred← citeshttps://doi.org/10.3389/fmolb.2021.678701openalex-snapshot
Discovery of Small-Molecule Inhibitors of SARS-CoV-2 Proteins Using a Computational and Experimental Pipeline
inferred← citeshttps://doi.org/10.3389/fphar.2024.1518875openalex-snapshot
Protein-ligand binding affinity prediction using multi-instance learning with docking structures
inferred← citeshttps://doi.org/10.3389/fsysb.2024.1394084openalex-snapshot
Transporter annotations are holding up progress in metabolic modeling
inferred← citeshttps://doi.org/10.3390/make6010030openalex-snapshot
Enhancing Docking Accuracy with PECAN2, a 3D Atomic Neural Network Trained without Co-Complex Crystal Structures
inferred← citeshttps://doi.org/10.3390/molecules27175672openalex-snapshot
Structure–Activity Relationship Development Efforts towards Peripherally Selective Analogs of the Cannabinoid Receptor Partial Agonist BAY 59-3074
inferred← citeshttps://doi.org/10.70675/f0567b86z4fdfz4cc8zb716z49ec4d7b8548openalex-snapshot
Développements HPC pour une nouvelle méthode de docking inverse : applications aux protéines matricielles.
inferred← citeshttps://doi.org/10.7287/peerj.2248v0.1/reviews/1openalex-snapshot
Peer Review #1 of "A simple grid implementation with Berkeley Open Infrastructure for Network Computing using BLAST as a model (v0.1)"
inferred← citeshttps://doi.org/10.7287/peerj.2248v0.1/reviews/2openalex-snapshot
Peer Review #2 of "A simple grid implementation with Berkeley Open Infrastructure for Network Computing using BLAST as a model (v0.1)"
inferred← citeshttps://doi.org/10.7287/peerj.2248v0.2/reviews/2openalex-snapshot
Peer Review #2 of "A simple grid implementation with Berkeley Open Infrastructure for Network Computing using BLAST as a model (v0.2)"
inferred← citeshttps://doi.org/10.7717/peerj.2248openalex-snapshot
A simple grid implementation with Berkeley Open Infrastructure for Network Computing using BLAST as a model
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.