On the public citation graph

The Effect of Ligand-Based Tautomer and Protomer Prediction on Structure-Based Virtual Screening

https://doi.org/10.1021/ci900364w
0 signed · 91 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.
Claim with ORCID
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 See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.
See reference health

What this work says

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

inferredcites →https://doi.org/10.1002/(sici)1097-0282(199603)38:3<305::aid-bip4>3.0.co;2-yopenalex-snapshot
Reduced surface: An efficient way to compute molecular surfaces
inferredcites →https://doi.org/10.1002/jcc.20634openalex-snapshot
A semiempirical free energy force field with charge‐based desolvation
inferredcites →https://doi.org/10.1002/prot.21183openalex-snapshot
Critical assessment of the automated AutoDock as a new docking tool for virtual screening
inferredcites →https://doi.org/10.1002/prot.22234openalex-snapshot
Protonate3D: Assignment of ionization states and hydrogen coordinates to macromolecular structures
inferredcites →https://doi.org/10.1007/s10723-007-9085-5openalex-snapshot
Grid-enabled Virtual Screening Against Malaria
inferredcites →https://doi.org/10.1007/s10822-007-9163-6openalex-snapshot
Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?
inferredcites →https://doi.org/10.1007/s10822-008-9189-4openalex-snapshot
Community benchmarks for virtual screening
inferredcites →https://doi.org/10.1016/j.drudis.2007.12.002openalex-snapshot
Towards improving compound selection in structure-based virtual screening
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/ci050071nopenalex-snapshot
The Influence of Variations of Ligand Protonation and Tautomerism on Protein−Ligand Recognition and Binding Energy Landscape
inferredcites →https://doi.org/10.1021/ci050185zopenalex-snapshot
Considerations in Compound Database Preparation“Hidden” Impact on Virtual Screening Results
inferredcites →https://doi.org/10.1021/ci700018yopenalex-snapshot
New and Original pKa Prediction Method Using Grid Molecular Interaction Fields
inferredcites →https://doi.org/10.1021/ci700223popenalex-snapshot
Impact of Ligand Protonation on Virtual Screening against β-Secretase (BACE1)
inferredcites →https://doi.org/10.1021/ci800340jopenalex-snapshot
Tautomer Enumeration and Stability Prediction for Virtual Screening on Large Chemical Databases
inferredcites →https://doi.org/10.1021/ci800420zopenalex-snapshot
Influence of Protonation, Tautomeric, and Stereoisomeric States on Protein−Ligand Docking Results
inferredcites →https://doi.org/10.1021/ci8004226openalex-snapshot
How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information
inferredcites →https://doi.org/10.1021/ci900056copenalex-snapshot
Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy
inferredcites →https://doi.org/10.1021/jm049092jopenalex-snapshot
Virtual Screening Workflow Development Guided by the “Receiver Operating Characteristic” Curve Approach. Application to High-Throughput Docking on Metabotropic Glutamate Receptor Subtype 4
inferredcites →https://doi.org/10.1021/jm050362nopenalex-snapshot
A Critical Assessment of Docking Programs and Scoring Functions
inferredcites →https://doi.org/10.1021/jm0608356openalex-snapshot
Benchmarking Sets for Molecular Docking
inferredcites →https://doi.org/10.1021/jm9703754openalex-snapshot
Dihydropyrancarboxamides Related to Zanamivir: A New Series of Inhibitors of Influenza Virus Sialidases. 2. Crystallographic and Molecular Modeling Study of Complexes of 4-Amino-4H-pyran-6-carboxamides and Sialidase from Influenza Virus Types A and B
inferredcites →https://doi.org/10.1038/nrd1549openalex-snapshot
Docking and scoring in virtual screening for drug discovery: methods and applications
inferredcites →https://doi.org/10.1081/rrs-120026975openalex-snapshot
Tautomerism in Computer‐Aided Drug Design
inferredcites →https://doi.org/10.1093/bioinformatics/bti623openalex-snapshot
ROCR: visualizing classifier performance in R
inferredcites →https://doi.org/10.1093/nar/gkp456openalex-snapshot
PubChem: a public information system for analyzing bioactivities of small molecules
inferredcites →https://doi.org/10.2174/1570180043485581openalex-snapshot
Grid-Based Hydrogen Bond Potentials with Improved Directionality

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/9783527633326.ch2openalex-snapshot
Preparing and Filtering Compound Databases for Virtual and Experimental Screening
inferred← citeshttps://doi.org/10.1002/chin.201013212openalex-snapshot
ChemInform Abstract: The Effect of Ligand‐Based Tautomer and Protomer Prediction on Structure‐Based Virtual Screening.
inferred← citeshttps://doi.org/10.1002/cjoc.201300390openalex-snapshot
Molecular Similarity: Methods and Performance
inferred← citeshttps://doi.org/10.1002/jcc.24922openalex-snapshot
Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites
inferred← citeshttps://doi.org/10.1002/jmr.1077openalex-snapshot
Challenges and advances in computational docking: 2009 in review
inferred← citeshttps://doi.org/10.1002/minf.201200133openalex-snapshot
Ambit‐Tautomer: An Open Source Tool for Tautomer Generation
inferred← citeshttps://doi.org/10.1002/prot.22883openalex-snapshot
Estimating binding affinities by docking/scoring methods using variable protonation states
inferred← citeshttps://doi.org/10.1002/wcms.18openalex-snapshot
Outstanding challenges in protein–ligand docking and structure‐based virtual screening
inferred← citeshttps://doi.org/10.1007/978-1-0716-1787-8_15openalex-snapshot
Artificial Intelligence in Compound Design
inferred← citeshttps://doi.org/10.1007/s10822-010-9349-1openalex-snapshot
Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution
inferred← citeshttps://doi.org/10.1007/s10822-010-9385-xopenalex-snapshot
pKa based protonation states and microspecies for protein–ligand docking
inferred← citeshttps://doi.org/10.1007/s10822-011-9415-3openalex-snapshot
Molecular motions in drug design: the coming age of the metadynamics method
inferred← citeshttps://doi.org/10.1007/s10822-013-9643-9openalex-snapshot
Effects of histidine protonation and rotameric states on virtual screening of M. tuberculosis RmlC
inferred← citeshttps://doi.org/10.1007/s12010-017-2650-xopenalex-snapshot
Drug Design for ALK-Positive NSCLC: an Integrated Pharmacophore-Based 3D QSAR and Virtual Screening Strategy
inferred← citeshttps://doi.org/10.1007/s12010-018-2724-4openalex-snapshot
Ligand-Based Pharmacophore Screening Strategy: a Pragmatic Approach for Targeting HER Proteins
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/s12013-017-0800-yopenalex-snapshot
Discovery of Potent ALK Inhibitors Using Pharmacophore-Informatics Strategy
inferred← citeshttps://doi.org/10.1007/s12551-013-0130-2openalex-snapshot
Receptor–ligand molecular docking
inferred← citeshttps://doi.org/10.1016/b978-0-12-802508-6.00027-2openalex-snapshot
Practical Considerations in Virtual Screening and Molecular Docking
inferred← citeshttps://doi.org/10.1016/bs.pmch.2021.01.004openalex-snapshot
Use of molecular docking computational tools in drug discovery
inferred← citeshttps://doi.org/10.1016/j.chembiol.2010.12.020openalex-snapshot
Novel Ligands for a Purine Riboswitch Discovered by RNA-Ligand Docking
inferred← citeshttps://doi.org/10.1016/j.ddtec.2018.06.006openalex-snapshot
Experimental and pK prediction aspects of tautomerism of drug-like molecules
inferred← citeshttps://doi.org/10.1016/j.ejmech.2021.113705openalex-snapshot
Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.10.019openalex-snapshot
Structure based virtual screening to discover putative drug candidates: Necessary considerations and successful case studies
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00035openalex-snapshot
Tautobase: An Open Tautomer Database
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00232openalex-snapshot
Tautomer Standardization in Chemical Databases: Deriving Business Rules from Quantum Chemistry
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00828openalex-snapshot
Novel β-keto–enol Pyrazolic Compounds as Potent Antifungal Agents. Design, Synthesis, Crystal Structure, DFT, Homology Modeling, and Docking Studies
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01156openalex-snapshot
Tautomer Database: A Comprehensive Resource for Tautomerism Analyses
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01291openalex-snapshot
Toward Accurate pH-Dependent Binding Constant Predictions Using Molecular Docking and Constant-pH MD Calculations
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00041openalex-snapshot
Fast and Accurate Prediction of Tautomer Ratios in Aqueous Solution via a Siamese Neural Network
inferred← citeshttps://doi.org/10.1021/acsmedchemlett.1c00435openalex-snapshot
Computer Prediction of p K a Values in Small Molecules and Proteins
inferred← citeshttps://doi.org/10.1021/acsomega.6c03902openalex-snapshot
Linking Enol–Keto Tautomerization Ratios in β-Diketones to Their Physical Properties Using Computational Quantum Chemistry
inferred← citeshttps://doi.org/10.1021/ci1001179openalex-snapshot
Tautomer Identification and Tautomer Structure Generation Based on the InChI Code
inferred← citeshttps://doi.org/10.1021/ci2004835openalex-snapshot
Virtual Screening Data Fusion Using Both Structure- and Ligand-Based Methods
inferred← citeshttps://doi.org/10.1021/ci200528dopenalex-snapshot
Recognizing Pitfalls in Virtual Screening: A Critical Review
inferred← citeshttps://doi.org/10.1021/ci4005496openalex-snapshot
SABRE: Ligand/Structure-Based Virtual Screening Approach Using Consensus Molecular-Shape Pattern Recognition
inferred← citeshttps://doi.org/10.1021/ci400724vopenalex-snapshot
The Valence State Combination Model: A Generic Framework for Handling Tautomers and Protonation States
inferred← citeshttps://doi.org/10.1021/ci900501copenalex-snapshot
Tautomer Preference in PDB Complexes and its Impact on Structure-Based Drug Discovery
inferred← citeshttps://doi.org/10.1038/s41598-023-41600-9openalex-snapshot
A molecular analysis of substituted phenylethylamines as potential microtubule targeting agents through in silico methods and in vitro microtubule-polymerization activity
inferred← citeshttps://doi.org/10.1039/d3an02154hopenalex-snapshot
Polymeric membrane potentiometric antibiotic sensors using computer-aided screening of supramolecular macrocyclic carriers
inferred← citeshttps://doi.org/10.1080/17460441.2016.1178230openalex-snapshot
Modern approaches to accelerate discovery of new antischistosomal drugs
inferred← citeshttps://doi.org/10.1088/2632-2153/ace878openalex-snapshot
Standardizing chemical compounds with language models
inferred← citeshttps://doi.org/10.1142/s0219633619500147openalex-snapshot
Discovery of novel anaplastic lymphoma kinase inhibitors: Structure and energy-based pharmacophore strategy
inferred← citeshttps://doi.org/10.1186/s13321-015-0074-6openalex-snapshot
Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization
inferred← citeshttps://doi.org/10.1186/s13321-018-0293-8openalex-snapshot
PubChem chemical structure standardization
inferred← citeshttps://doi.org/10.12691/ajmo-2-4-1openalex-snapshot
Some Critical Aspects of Molecular Interactions Between Drugs and Receptors
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1004018openalex-snapshot
Protein-Protein Docking with Dynamic Residue Protonation States
inferred← citeshttps://doi.org/10.1515/psr-2018-0113openalex-snapshot
Computer-based techniques for lead identification and optimization I: Basics
inferred← citeshttps://doi.org/10.1517/17460441.2010.484460openalex-snapshot
Virtual screening with AutoDock: theory and practice
inferred← citeshttps://doi.org/10.21203/rs.3.rs-3998798/v1openalex-snapshot
Virtually screened inhibitors for Human Papilloma Virus infections
inferred← citeshttps://doi.org/10.21577/0100-4042.20230038openalex-snapshot
MACHINE LEARNING-BASED VIRTUAL SCREENING, MOLECULAR DOCKING, DRUG-LIKENESS, PHARMACOKINETICS AND TOXICITY ANALYSES TO IDENTIFY NEW NATURAL INHIBITORS OF THE GLYCOPROTEIN SPIKE (S1) OF SARS-CoV-2
inferred← citeshttps://doi.org/10.2174/0115701638336294250109052352openalex-snapshot
Discovering Active Chemotherapeutic Agents for Sexually Transmitted Diseases to Inhibit Pathogenic HPV-16-E6 Protein
inferred← citeshttps://doi.org/10.2174/0929867326666190614160451openalex-snapshot
VSPrep: A KNIME Workflow for the Preparation of Molecular Databases for Virtual Screening
inferred← citeshttps://doi.org/10.2174/1381612811319230004openalex-snapshot
The Role of Protonation States in Ligand-Receptor Recognition and Binding
inferred← citeshttps://doi.org/10.2174/1568026614666140929120749openalex-snapshot
Virtual Screening Strategies in Medicinal Chemistry: The State of the Art and Current Challenges
inferred← citeshttps://doi.org/10.2174/1568026614666140929124445openalex-snapshot
Structure-Based Virtual Screening for Drug Discovery: Principles, Applications and Recent Advances
inferred← citeshttps://doi.org/10.2174/1574893615999200703113200openalex-snapshot
Introduction of Advanced Methods for Structure-based Drug Discovery
inferred← citeshttps://doi.org/10.2477/jccjie.2021-0050openalex-snapshot
A Tautomerization Software Based on Lewis Structures and Reaction Mechanisms
inferred← citeshttps://doi.org/10.3389/fphar.2018.01089openalex-snapshot
Empirical Scoring Functions for Structure-Based Virtual Screening: Applications, Critical Aspects, and Challenges
inferred← citeshttps://doi.org/10.3390/ijms23116023openalex-snapshot
Insights into the Pharmacological Effects of Flavonoids: The Systematic Review of Computer Modeling
inferred← citeshttps://doi.org/10.3390/molecules25163723openalex-snapshot
Virtual Screening of FDA-Approved Drugs against LasR of Pseudomonas aeruginosa for Antibiofilm Potential
inferred← citeshttps://doi.org/10.3390/vaccines11010131openalex-snapshot
Identification of NS2B-NS3 Protease Inhibitors for Therapeutic Application in ZIKV Infection: A Pharmacophore-Based High-Throughput Virtual Screening and MD Simulations Approaches
inferred← citeshttps://doi.org/10.53879/id.61.01.13346openalex-snapshot
TECHNIQUES AND ALGORITHMS FOR STRUCTURE-BASED VIRTUAL SCREENING (SBVS): AN OVERVIEW
inferred← citeshttps://doi.org/10.5530/ijper.52.4.82openalex-snapshot
Exploring Novel ALK Inhibitors Using Energy Based Pharmacophore Mapping and High Throughput Virtual Screening
inferred← citeshttps://doi.org/10.70675/c04eeb3az351fz48ddza731z6ad3d5044e23openalex-snapshot
Développement d'outils de chémoinformatique pour l'identification d'inhibiteurs de protéines kinases à partir de fragments
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.