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Evaluating Virtual Screening Methods: Good and Bad Metrics for the “Early Recognition” Problem
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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inferred← citeshttps://doi.org/10.1007/s10822-014-9723-5openalex-snapshot
Blind prediction of HIV integrase binding from the SAMPL4 challenge
inferred← citeshttps://doi.org/10.1007/s10822-014-9813-4openalex-snapshot
Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling
inferred← citeshttps://doi.org/10.1007/s10822-015-9883-yopenalex-snapshot
Dynamics and structural determinants of ligand recognition of the 5-HT6 receptor
inferred← citeshttps://doi.org/10.1007/s10822-016-9926-zopenalex-snapshot
All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5
inferred← citeshttps://doi.org/10.1007/s10822-016-9938-8openalex-snapshot
Molecular graph convolutions: moving beyond fingerprints
inferred← citeshttps://doi.org/10.1007/s10822-017-0059-9openalex-snapshot
Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models
inferred← citeshttps://doi.org/10.1007/s10822-020-00313-1openalex-snapshot
Side chain virtual screening of matched molecular pairs: a PDB-wide and ChEMBL-wide analysis
inferred← citeshttps://doi.org/10.1007/s10822-020-00352-8openalex-snapshot
Application of target repositioning and in silico screening to exploit fatty acid binding proteins (FABPs) from Echinococcus multilocularis as possible drug targets
inferred← citeshttps://doi.org/10.1007/s10822-021-00389-3openalex-snapshot
Improving virtual screening results with MM/GBSA and MM/PBSA rescoring
inferred← citeshttps://doi.org/10.1007/s10822-021-00417-2openalex-snapshot
Comparing classification models—a practical tutorial
inferred← citeshttps://doi.org/10.1007/s10822-022-00456-3openalex-snapshot
Consensus scoring evaluated using the GPCR-Bench dataset: Reconsidering the role of MM/GBSA
inferred← citeshttps://doi.org/10.1007/s10822-024-00561-5openalex-snapshot
On the relevance of query definition in the performance of 3D ligand-based virtual screening
inferred← citeshttps://doi.org/10.1007/s10822-024-00568-yopenalex-snapshot
Development of human lactate dehydrogenase a inhibitors: high-throughput screening, molecular dynamics simulation and enzyme activity assay
inferred← citeshttps://doi.org/10.1007/s10822-024-00570-4openalex-snapshot
FitScore: a fast machine learning-based score for 3D virtual screening enrichment
inferred← citeshttps://doi.org/10.1007/s10822-025-00679-0openalex-snapshot
3d electron cloud descriptors for enhanced QSAR modeling of anti-colorectal cancer compounds
inferred← citeshttps://doi.org/10.1007/s10822-025-00725-xopenalex-snapshot
Prodrug-ML: prodrug-likeness prediction via machine learning on sampled negative decoys
inferred← citeshttps://doi.org/10.1007/s10822-025-00751-9openalex-snapshot
Integrating traditional and modern approaches for comprehensive pharmacophore map validation in drug discovery
inferred← citeshttps://doi.org/10.1007/s10822-026-00764-yopenalex-snapshot
The discovery of monoamine oxidase inhibitors: virtual screening and in vitro inhibition potencies
inferred← citeshttps://doi.org/10.1007/s10930-026-10359-zopenalex-snapshot
Computational Identification of IL-17 a Small-Molecule Inhibitors as Potential Therapeutics for Plaque Psoriasis Through e-Pharmacophore Screening, Molecular Docking, and Molecular Dynamics Simulation
inferred← citeshttps://doi.org/10.1007/s11030-014-9513-yopenalex-snapshot
Toward the computer-aided discovery of FabH inhibitors. Do predictive QSAR models ensure high quality virtual screening performance?
inferred← citeshttps://doi.org/10.1007/s11030-015-9648-5openalex-snapshot
Integrating sampling techniques and inverse virtual screening: toward the discovery of artificial peptide-based receptors for ligands
inferred← citeshttps://doi.org/10.1007/s11030-020-10120-3openalex-snapshot
Discovery of new small-molecule cyclin-dependent kinase 6 inhibitors through computational approaches
inferred← citeshttps://doi.org/10.1007/s11030-021-10265-9openalex-snapshot
Ensemble learning application to discover new trypanothione synthetase inhibitors
inferred← citeshttps://doi.org/10.1007/s11030-021-10371-8openalex-snapshot
In silico design and in vitro assessment of anti-Helicobacter pylori compounds as potential small-molecule arginase inhibitors
inferred← citeshttps://doi.org/10.1007/s11030-026-11534-1openalex-snapshot
Integrated computational and experimental approaches for drug repurposing targeting key Mycobacterium tuberculosis proteins
inferred← citeshttps://doi.org/10.1007/s11224-023-02213-0openalex-snapshot
Discovery of novel indoleamine 2,3-dioxygenase-1 (IDO-1) inhibitors: pharmacophore-based 3D-QSAR, Gaussian field-based 3D-QSAR, docking, and binding free energy studies
inferred← citeshttps://doi.org/10.1007/s11696-025-04029-0openalex-snapshot
Integrated in silico approach for discovering novel HCV NS3/4A protease inhibitors: virtual screening, docking, and dynamic simulation
inferred← citeshttps://doi.org/10.1007/s11696-026-04968-2openalex-snapshot
Integrated in silico lead designing approach for azepine derivatives targeting human estrogen receptor α against breast cancer
inferred← citeshttps://doi.org/10.1007/s11696-026-05365-5openalex-snapshot
Discovery of geranylgeranyl pyrophosphate synthase (GGPPS) inhibitors against multiple myeloma by virtual screening
inferred← citeshttps://doi.org/10.1007/s12010-018-2814-3openalex-snapshot
Exploring the Lead Compounds for Zika Virus NS2B-NS3 Protein: an e-Pharmacophore-Based Approach
inferred← citeshttps://doi.org/10.1007/s12010-019-03156-1openalex-snapshot
Density Functional Theory and Molecular Simulation Studies for Prioritizing Anaplastic Lymphoma Kinase Inhibitors
inferred← citeshttps://doi.org/10.1007/s12013-018-0844-7openalex-snapshot
Hyphenated 3D-QSAR statistical model-drug repurposing analysis for the identification of potent neuraminidase inhibitor
inferred← citeshttps://doi.org/10.1007/s12013-019-00887-0openalex-snapshot
Multi-Dimensional Screening Strategy for Drug Repurposing with Statistical Framework—A New Road to Influenza Drug discovery
inferred← citeshttps://doi.org/10.1007/s12033-024-01357-6openalex-snapshot
Identification and Evaluation of Natural Compounds as Potential Inhibitors of NS2B-NS3 Zika Virus Protease: A Computational Approach
inferred← citeshttps://doi.org/10.1007/s12195-019-00572-5openalex-snapshot
Hierarchical-Clustering, Scaffold-Mining Exercises and Dynamics Simulations for Effectual Inhibitors Against Lipid-A Biosynthesis of Helicobacter pylori
inferred← citeshttps://doi.org/10.1007/s40203-021-00112-yopenalex-snapshot
Multifaceted targeting strategies in cancer against the human notch 3 protein: a computational study
inferred← citeshttps://doi.org/10.1007/s40203-026-00641-4openalex-snapshot
Computational design and in silico evaluation of mesalazine derivatives for enhanced treatment of inflammatory bowel disease
inferred← citeshttps://doi.org/10.1007/s41060-025-00858-0openalex-snapshot
Evaluating link prediction: new perspectives and recommendations
inferred← citeshttps://doi.org/10.1007/s43440-021-00284-6openalex-snapshot
Novel serotonin 5-HT2A receptor antagonists derived from 4-phenylcyclohexane-5-spiro-and 5-methyl-5-phenyl-hydantoin, for use as potential antiplatelet agents
inferred← citeshttps://doi.org/10.1007/s44371-026-00989-8openalex-snapshot
Computational screening of the natural products atlas identifies potential glycogen synthase kinase 3 beta inhibitors as candidate therapeutics for type 2 diabetes mellitus and MASH
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12345-5openalex-snapshot
Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12346-7openalex-snapshot
2/3D Pharmacophore Definitions and Their Application
inferred← citeshttps://doi.org/10.1016/b978-0-12-417205-0.00021-3openalex-snapshot
Pharmacophore Identification and Pseudo-Receptor Modeling
inferred← citeshttps://doi.org/10.1016/b978-0-12-801505-6.00007-7openalex-snapshot
Validation of QSAR Models
inferred← citeshttps://doi.org/10.1016/b978-0-12-820701-7.00013-0openalex-snapshot
Molecular docking studies and virtual drug screening of chemosensitizers
inferred← citeshttps://doi.org/10.1016/b978-0-12-822312-3.00001-1openalex-snapshot
Best Practices for Docking-Based Virtual Screening
inferred← citeshttps://doi.org/10.1016/b978-0-443-15280-1.00013-3openalex-snapshot
Drug discovery and repositioning for glioblastoma multiforme and low-grade astrocytic tumors
inferred← citeshttps://doi.org/10.1016/b978-0-443-29808-0.00005-4openalex-snapshot
2/3D Pharmacophore definitions and their application
inferred← citeshttps://doi.org/10.1016/b978-0-443-49253-2.00016-7openalex-snapshot
Molecular docking tools and their benchmarking: A practical guide for interdisciplinary researchers
inferred← citeshttps://doi.org/10.1016/b978-0-444-59562-1.00013-xopenalex-snapshot
Discriminant and Class-Modelling Chemometric Techniques for Food PDO Verification
inferred← citeshttps://doi.org/10.1016/c2014-1-02188-6openalex-snapshot
Comprehensive Medicinal Chemistry III
inferred← citeshttps://doi.org/10.1016/j.ab.2010.03.042openalex-snapshot
Algorithms for the automated selection of fragment-like molecules using single-point surface plasmon resonance measurements
inferred← citeshttps://doi.org/10.1016/j.ailsci.2022.100049openalex-snapshot
LIDeB Tools: A Latin American resource of freely available, open-source cheminformatics apps
inferred← citeshttps://doi.org/10.1016/j.ailsci.2025.100129openalex-snapshot
LIDEB's Useful Decoys (LUDe): A freely available decoy-generation tool. Benchmarking and scope
inferred← citeshttps://doi.org/10.1016/j.amolm.2024.100058openalex-snapshot
Discovery of natural compounds as novel FMS-like tyrosine kinase-3 (FLT3) therapeutic inhibitors for the treatment of acute myeloid leukemia: An in-silico approach
inferred← citeshttps://doi.org/10.1016/j.antiviral.2023.105681openalex-snapshot
Advanced virtual screening enables the discovery of a host-targeting and broad-spectrum antiviral agent
inferred← citeshttps://doi.org/10.1016/j.apsb.2026.04.009openalex-snapshot
FlowDock: A unified flow-based framework for flexible protein-ligand docking and binding affinity prediction
inferred← citeshttps://doi.org/10.1016/j.bbrc.2026.154414openalex-snapshot
Multi-complex pharmacophore mapping for the repurposing of FDA drugs as HTLV-1 protease inhibitors: Toward novel anti-HTLV-1 therapeutics
inferred← citeshttps://doi.org/10.1016/j.biotechadv.2025.108698openalex-snapshot
Machine learning in predictive biocatalysis: A comparative review of methods and applications
inferred← citeshttps://doi.org/10.1016/j.bmc.2010.01.070openalex-snapshot
In silico search for multi-target anti-inflammatories in Chinese herbs and formulas
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