On the public citation graph

The Valence State Combination Model: A Generic Framework for Handling Tautomers and Protonation States

https://doi.org/10.1021/ci400724v
0 signed · 46 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 See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.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/jcc.23397openalex-snapshot
Batch tautomer generation with MolTPC
inferredcites →https://doi.org/10.1002/minf.201200133openalex-snapshot
Ambit‐Tautomer: An Open Source Tool for Tautomer Generation
inferredcites →https://doi.org/10.1007/s10822-007-9133-zopenalex-snapshot
Epik: a software program for pK a prediction and protonation state generation for drug-like molecules
inferredcites →https://doi.org/10.1007/s10822-009-9303-2openalex-snapshot
Let’s not forget tautomers
inferredcites →https://doi.org/10.1007/s10822-010-9329-5openalex-snapshot
So you think you understand tautomerism?
inferredcites →https://doi.org/10.1007/s10822-010-9330-zopenalex-snapshot
Tautomers and topomers: challenging the uncertainties of direct physicochemical modeling
inferredcites →https://doi.org/10.1007/s10822-010-9338-4openalex-snapshot
Tautomerism in chemical information management systems
inferredcites →https://doi.org/10.1007/s10822-010-9342-8openalex-snapshot
Tautomers and reference 3D-structures: the orphans of in silico drug design
inferredcites →https://doi.org/10.1007/s10822-010-9346-4openalex-snapshot
Tautomerism in large databases
inferredcites →https://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
inferredcites →https://doi.org/10.1021/c160017a018openalex-snapshot
The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service.
inferredcites →https://doi.org/10.1021/ci00062a008openalex-snapshot
SMILES. 2. Algorithm for generation of unique SMILES notation
inferredcites →https://doi.org/10.1021/ci034148oopenalex-snapshot
Fast Assignment of Accurate Partial Atomic Charges: An Electronegativity Equalization Method that Accounts for Alternate Resonance Forms
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/ci060109bopenalex-snapshot
The Impact of Tautomer Forms on Pharmacophore-Based Virtual Screening
inferredcites →https://doi.org/10.1021/ci1001179openalex-snapshot
Tautomer Identification and Tautomer Structure Generation Based on the InChI Code
inferredcites →https://doi.org/10.1021/ci200324eopenalex-snapshot
NAOMI: On the Almost Trivial Task of Reading Molecules from Different File formats
inferredcites →https://doi.org/10.1021/ci6002703openalex-snapshot
Quantum Mechanical Energy-Based Screening of Combinatorially Generated Library of Tautomers. TauTGen: A Tautomer Generator Program
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/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/ci900364wopenalex-snapshot
The Effect of Ligand-Based Tautomer and Protomer Prediction on Structure-Based Virtual Screening
inferredcites →https://doi.org/10.1021/cr030087hopenalex-snapshot
Tautomeric Equilibria in Relation to Pi-Electron Delocalization
inferredcites →https://doi.org/10.1042/bst0391365openalex-snapshot
Collation and data-mining of literature bioactivity data for drug discovery
inferredcites →https://doi.org/10.1093/bioinformatics/bth214openalex-snapshot
Ligand Depot: a data warehouse for ligands bound to macromolecules
inferredcites →https://doi.org/10.1093/nar/gkq1126openalex-snapshot
DrugBank 3.0: a comprehensive resource for 'Omics' research on drugs
inferredcites →https://doi.org/10.1186/1758-2946-5-7openalex-snapshot
InChI - the worldwide chemical structure identifier standard

What points at this work

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

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/minf.201400128openalex-snapshot
A Branch‐and‐Bound Approach for Tautomer Enumeration
inferred← citeshttps://doi.org/10.1007/s10822-015-9870-3openalex-snapshot
Ultrafast protein structure-based virtual screening with Panther
inferred← citeshttps://doi.org/10.1016/j.jbiotec.2017.06.004openalex-snapshot
From cheminformatics to structure-based design: Web services and desktop applications based on the NAOMI library
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c01393openalex-snapshot
MolTaut: A Tool for the Rapid Generation of Favorable Tautomer in Aqueous Solution
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00292openalex-snapshot
MONA 2: A Light Cheminformatics Platform for Interactive Compound Library Processing
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00332openalex-snapshot
Feasibility of Active Machine Learning for Multiclass Compound Classification
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00588openalex-snapshot
SIENA: Efficient Compilation of Selective Protein Binding Site Ensembles
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02505openalex-snapshot
ActivityFinder: Toward the Fully Automatic Integration of Structural and Binding Affinity Data
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c03064openalex-snapshot
QuantumPDB: A Workflow for High-Throughput Quantum Cluster Model Generation from Protein Structures
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00069openalex-snapshot
UNICON: A Powerful and Easy-to-Use Compound Library Converter
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00955openalex-snapshot
Generation of Tautomers Using Micro-pKa’s
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00249openalex-snapshot
Comparing Molecular Patterns Using the Example of SMARTS: Applications and Filter Collection Analysis
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/acs.jmedchem.7b00101openalex-snapshot
Large-Scale Analysis of Hydrogen Bond Interaction Patterns in Protein–Ligand Interfaces
inferred← citeshttps://doi.org/10.1039/d6sc03714copenalex-snapshot
Deep learning of tautomer stability from crystallographic proton positions
inferred← citeshttps://doi.org/10.1186/1758-2946-6-12openalex-snapshot
Protoss: a holistic approach to predict tautomers and protonation states in protein-ligand complexes
inferred← citeshttps://doi.org/10.1186/s13321-018-0293-8openalex-snapshot
PubChem chemical structure standardization
inferred← citeshttps://doi.org/10.17863/cam.15987openalex-snapshot
Cheminformatics for genome-scale metabolic reconstructions
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.