On the public citation graph
Virtual Decoy Sets for Molecular Docking Benchmarks
0 signed · 71 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/jcc.1080openalex-snapshot
New energy terms for reduced protein models implemented in an off‐lattice force field
inferredcites →https://doi.org/10.1007/s10822-007-9151-xopenalex-snapshot
Bias, reporting, and sharing: computational evaluations of docking methods
inferredcites →https://doi.org/10.1007/s10822-008-9189-4openalex-snapshot
Community benchmarks for virtual screening
inferredcites →https://doi.org/10.1016/j.drudis.2010.04.003openalex-snapshot
Evolving molecules using multi-objective optimization: applying to ADME/Tox
inferredcites →https://doi.org/10.1016/j.jmgm.2006.06.002openalex-snapshot
eHiTS: A new fast, exhaustive flexible ligand docking system
inferredcites →https://doi.org/10.1021/ci000150topenalex-snapshot
Comparison of the NCI Open Database with Seven Large Chemical Structural Databases
inferredcites →https://doi.org/10.1021/ci0255937openalex-snapshot
Further Development of Reduced Graphs for Identifying Bioactive Compounds
inferredcites →https://doi.org/10.1021/ci049714+openalex-snapshot
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
inferredcites →https://doi.org/10.1021/ci050400bopenalex-snapshot
The Blue Obelisk—Interoperability in Chemical Informatics
inferredcites →https://doi.org/10.1021/ci8004308openalex-snapshot
Docking Ligands into Flexible and Solvated Macromolecules. 4. Are Popular Scoring Functions Accurate for this Class of Proteins?
inferredcites →https://doi.org/10.1021/jm030161oopenalex-snapshot
Multiple Active Site Corrections for Docking and Virtual Screening
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/jm030809xopenalex-snapshot
SYNOPSIS: SYNthesize and OPtimize System in Silico
inferredcites →https://doi.org/10.1021/jm0608356openalex-snapshot
Benchmarking Sets for Molecular Docking
inferredcites →https://doi.org/10.1021/jm9006966openalex-snapshot
Automated Docking Screens: A Feasibility Study
inferredcites →https://doi.org/10.1038/nrd1799openalex-snapshot
Computer-based de novo design of drug-like molecules
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527830497.ch9openalex-snapshot
Mining for Bioactive Molecules in Open Databases
inferred← citeshttps://doi.org/10.1002/jmr.2266openalex-snapshot
Latest developments in molecular docking: 2010–2011 in review
inferred← citeshttps://doi.org/10.1002/qua.25678openalex-snapshot
Computational chemistry in drug lead discovery and design
inferred← citeshttps://doi.org/10.1007/7653_2014_35openalex-snapshot
Recent Advances in the Open Access Cheminformatics Toolkits, Software Tools, Workflow Environments, and Databases
inferred← citeshttps://doi.org/10.1007/978-1-4614-1247-2_7openalex-snapshot
Medicinal Chemistry and Ligand Profiling for Evaluation of Promising Marine Bioactive Molecules
inferred← citeshttps://doi.org/10.1007/978-1-4939-8630-9_21openalex-snapshot
Application of Virtual Screening Approaches for the Identification of Small Molecule Inhibitors of the Methyllysine Reader Protein Spindlin1
inferred← citeshttps://doi.org/10.1007/978-1-61779-588-6_16openalex-snapshot
Preparation and Refinement of Model Protein–Ligand Complexes
inferred← citeshttps://doi.org/10.1007/s00044-012-0186-8openalex-snapshot
Structure-based predictive model for some benzimidazole inhibitors of hepatitis C virus NS5B polymerase
inferred← citeshttps://doi.org/10.1007/s10822-011-9482-5openalex-snapshot
Improving molecular docking through eHiTS’ tunable scoring function
inferred← citeshttps://doi.org/10.1007/s10822-015-9870-3openalex-snapshot
Ultrafast protein structure-based virtual screening with Panther
inferred← citeshttps://doi.org/10.1007/s11030-017-9804-1openalex-snapshot
An integrated structure- and pharmacophore-based MMP-12 virtual screening
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.04.062openalex-snapshot
Early phase drug discovery: Cheminformatics and computational techniques in identifying lead series
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2018.02.004openalex-snapshot
Scaffold-based novel SHP2 allosteric inhibitors design using Receptor-Ligand pharmacophore model, virtual screening and molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2020.107308openalex-snapshot
In silico drug repositioning of FDA-approved drugs to predict new inhibitors for alpha-synuclein aggregation
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2024.108165openalex-snapshot
Deep reinforcement learning enables better bias control in benchmark for virtual screening
inferred← citeshttps://doi.org/10.1016/j.ejmech.2012.04.016openalex-snapshot
A highly selective structure-based virtual screening model of Palm I allosteric inhibitors of HCV Ns5b polymerase enzyme and its application in the discovery and optimization of new analogues
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.05.027openalex-snapshot
Design, synthesis and in vitro and in vivo antitumour activity of 3-benzylideneindolin-2-one derivatives, a novel class of small-molecule inhibitors of the MDM2–p53 interaction
inferred← citeshttps://doi.org/10.1016/j.toxrep.2015.03.005openalex-snapshot
Ergot alkaloids: From witchcraft till in silico analysis. Multi-receptor analysis of ergotamine metabolites
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.11.015openalex-snapshot
Benchmarking methods and data sets for ligand enrichment assessment in virtual screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00122openalex-snapshot
DUBS: A Framework for Developing D irectory of U seful B enchmarking S ets for Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00155openalex-snapshot
LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00598openalex-snapshot
Property-Unmatched Decoys in Docking Benchmarks
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00090openalex-snapshot
Benchmarking Data Sets for the Evaluation of Virtual Ligand Screening Methods: Review and Perspectives
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c01764openalex-snapshot
In Silico Isomerization Produces Apt Negative Data for VHTS Validation
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00004openalex-snapshot
Maximal Unbiased Benchmarking Data Sets for Human Chemokine Receptors and Comparative Analysis
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00712openalex-snapshot
In Need of Bias Control: Evaluating Chemical Data for Machine Learning in Structure-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c00460openalex-snapshot
TocoDecoy: A New Approach to Design Unbiased Datasets for Training and Benchmarking Machine-Learning Scoring Functions
inferred← citeshttps://doi.org/10.1021/ci2001549openalex-snapshot
DEKOIS: Demanding Evaluation Kits for Objective in Silico Screening — A Versatile Tool for Benchmarking Docking Programs and Scoring Functions
inferred← citeshttps://doi.org/10.1021/ci200175hopenalex-snapshot
Normalizing Molecular Docking Rankings using Virtually Generated Decoys
inferred← citeshttps://doi.org/10.1021/ci200412popenalex-snapshot
Ligand and Decoy Sets for Docking to G Protein-Coupled Receptors
inferred← citeshttps://doi.org/10.1021/ci400115bopenalex-snapshot
Evaluation and Optimization of Virtual Screening Workflows with DEKOIS 2.0 – A Public Library of Challenging Docking Benchmark Sets
inferred← citeshttps://doi.org/10.1021/ci500062fopenalex-snapshot
An Unbiased Method To Build Benchmarking Sets for Ligand-Based Virtual Screening and its Application To GPCRs
inferred← citeshttps://doi.org/10.1021/ci5005515openalex-snapshot
Comparative Modeling and Benchmarking Data Sets for Human Histone Deacetylases and Sirtuin Families
inferred← citeshttps://doi.org/10.1021/jm300687eopenalex-snapshot
Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking
inferred← citeshttps://doi.org/10.1038/s41598-018-37908-6openalex-snapshot
OptiPharm: An evolutionary algorithm to compare shape similarity
inferred← citeshttps://doi.org/10.1039/c5mb00650copenalex-snapshot
An improved approach for predicting drug–target interaction: proteochemometrics to molecular docking
inferred← citeshttps://doi.org/10.1039/c7ob00910kopenalex-snapshot
New active leads for tuberculosis booster drugs by structure-based drug discovery
inferred← citeshttps://doi.org/10.1055/a-0586-8308openalex-snapshot
Identification of Non-Zinc Binding Inhibitors of MMP-2 Through Virtual Screening and Subsequent Rescoring
inferred← citeshttps://doi.org/10.1080/07391102.2016.1192485openalex-snapshot
Identification of molecular descriptors for design of novel Isoalloxazine derivatives as potential Acetylcholinesterase inhibitors against Alzheimer’s disease
inferred← citeshttps://doi.org/10.1080/07391102.2016.1244492openalex-snapshot
Design of novel lead molecules against RhoG protein as cancer target – a computational study
inferred← citeshttps://doi.org/10.1080/17460441.2016.1216967openalex-snapshot
Getting the most out of PubChem for virtual screening
inferred← citeshttps://doi.org/10.1093/bioinformatics/btab080openalex-snapshot
Generating property-matched decoy molecules using deep learning
inferred← citeshttps://doi.org/10.1093/bioinformatics/bts249openalex-snapshot
DecoyFinder: an easy-to-use python GUI application for building target-specific decoy sets
inferred← citeshttps://doi.org/10.18632/oncotarget.16595openalex-snapshot
Synthesis, bioactivity, 3D-QSAR studies of novel dibenzofuran derivatives as PTP-MEG2 inhibitors
inferred← citeshttps://doi.org/10.21608/japs.2024.253925.1007openalex-snapshot
Molecular docking and pharmacophore modelling; A bridged explanation with emphasis on validation
inferred← citeshttps://doi.org/10.2174/1570180820666230822094954openalex-snapshot
Potent Small Molecules Inhibitors Discovery through Ligand-based Modelling for Effective Treatment of Parkinson’s Disease
inferred← citeshttps://doi.org/10.2174/1874104501610010001openalex-snapshot
Considering Rotatability of Hydroxyl Groups for the Active Site Residues of MMP-13 in Retrospective Virtual Screening Campaigns
inferred← citeshttps://doi.org/10.22159/ijap.2017.v9s1.51_57openalex-snapshot
PARAMETER OPTIMIZATION AND VIRTUAL SCREENING INDONESIAN HERBAL DATABASE AS HUMAN IMMUNODEFICIENCY VIRUS -1 INTEGRASE INHIBITOR USING AUTODOCK AND VINA
inferred← citeshttps://doi.org/10.3389/fphar.2018.00011openalex-snapshot
Decoys Selection in Benchmarking Datasets: Overview and Perspectives
inferred← citeshttps://doi.org/10.3390/ijms20184574openalex-snapshot
Key Topics in Molecular Docking for Drug Design
inferred← citeshttps://doi.org/10.3390/ijms21124193openalex-snapshot
Computer-Aided Ligand Discovery for Estrogen Receptor Alpha
inferred← citeshttps://doi.org/10.4155/fmc.13.186openalex-snapshot
Challenges and Advances in Structure-Based Virtual Screening
inferred← citeshttps://doi.org/10.48550/arxiv.1510.02855openalex-snapshot
AtomNet: A Deep Convolutional Neural Network for Bioactivity Prediction in Structure-based Drug Discovery
inferred← citeshttps://doi.org/10.70675/2b288725z2446z48c5z833ezf53915cd324bopenalex-snapshot
Développement d’outils statistiques d’évaluation de méthodes de criblage virtuel : courbes de prédictivité & Screening Explorer
inferred← citeshttps://doi.org/10.70675/c9cacc57zdf38z489bzacf8z0d5ecf73c80copenalex-snapshot
Development of new virtual screening methods and novel unbiased benchmarking data sets
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.