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Small-Molecule 3D Structure Prediction Using Open Crystallography Data

https://doi.org/10.1021/ci4005282
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What this work says

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

inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<520::aid-jcc2>3.0.co;2-wopenalex-snapshot
Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions
inferredcites →https://doi.org/10.1021/ci00020a039openalex-snapshot
Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures
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/ci100031xopenalex-snapshot
Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database
inferredcites →https://doi.org/10.1021/ci100223topenalex-snapshot
Data-Driven High-Throughput Prediction of the 3-D Structure of Small Molecules: Review and Progress
inferredcites →https://doi.org/10.1021/ci200460zopenalex-snapshot
Data-Driven High-Throughput Prediction of the 3-D Structure of Small Molecules: Review and Progress. A Response to the Letter by the Cambridge Crystallographic Data Centre
inferredcites →https://doi.org/10.1021/ci6005646openalex-snapshot
Generating Conformer Ensembles Using a Multiobjective Genetic Algorithm
inferredcites →https://doi.org/10.1021/ja00051a040openalex-snapshot
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
inferredcites →https://doi.org/10.1039/p29930000799openalex-snapshot
COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
inferredcites →https://doi.org/10.1093/bioinformatics/bti683openalex-snapshot
ChemDB: a public database of small molecules and related chemoinformatics resources
inferredcites →https://doi.org/10.1093/nar/gkm289openalex-snapshot
Frog: a FRee Online druG 3D conformation generator
inferredcites →https://doi.org/10.1093/nar/gkr900openalex-snapshot
Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration
inferredcites →https://doi.org/10.1107/s0021889812006462openalex-snapshot
CrystalEye: automated aggregation, semantification and dissemination of the world's open crystallographic data
inferredcites →https://doi.org/10.1107/s0108768102003890openalex-snapshot
The Cambridge Structural Database: a quarter of a million crystal structures and rising
inferredcites →https://doi.org/10.1186/1758-2946-3-33openalex-snapshot
Open Babel: An open chemical toolbox
inferredcites →https://doi.org/10.1186/1758-2946-3-8openalex-snapshot
Confab - Systematic generation of diverse low-energy conformers

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9783527802265.ch1openalex-snapshot
Crystallography Open Database: History, Development, and Perspectives
inferred← citeshttps://doi.org/10.1007/978-3-319-42913-7_66-1openalex-snapshot
Crystallography Open Database (COD)
inferred← citeshttps://doi.org/10.1007/978-3-319-44677-6_66openalex-snapshot
Crystallography Open Database (COD)
inferred← citeshttps://doi.org/10.1007/s10822-014-9780-9openalex-snapshot
A crystallographic perspective on sharing data and knowledge
inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00361openalex-snapshot
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00563openalex-snapshot
High-Quality Conformer Generation with CONFORGE: Algorithm and Performance Assessment
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01278openalex-snapshot
Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion Preferences
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00243openalex-snapshot
First-Principles Molecular Structure Search with a Genetic Algorithm
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00654openalex-snapshot
Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00871openalex-snapshot
Moltiverse: Molecular Conformer Generation Using Enhanced Sampling Methods
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02794openalex-snapshot
Rapid Generation of Transition-State Conformer Ensembles via Constrained Distance Geometry
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00351openalex-snapshot
Synergies Between Quantum Mechanics and Machine Learning in Reaction Prediction
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00259openalex-snapshot
3DOpt: Benchmark for Automated Design of 3D Molecular Structures across the Periodic Table
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00516openalex-snapshot
DENOPTIM: Software for Computational de Novo Design of Organic and Inorganic Molecules
inferred← citeshttps://doi.org/10.1021/ci5003153openalex-snapshot
Automated Building of Organometallic Complexes from 3D Fragments
inferred← citeshttps://doi.org/10.1038/s41598-019-56773-5openalex-snapshot
Molecular Geometry Prediction using a Deep Generative Graph Neural Network
inferred← citeshttps://doi.org/10.1063/1.5020441openalex-snapshot
Constant size descriptors for accurate machine learning models of molecular properties
inferred← citeshttps://doi.org/10.21203/rs.3.rs-1597257/v1openalex-snapshot
High-Quality Conformer Generation with CDPKit/CONFORT: Algorithm and Performance Assessment
inferred← citeshttps://doi.org/10.2174/0118746098387655250818072130openalex-snapshot
Advancing Mitochondrial Health in Huntington Disease (HD): Small Molecule Therapies and Neurodegeneration
inferred← citeshttps://doi.org/10.3390/molecules28072892openalex-snapshot
Algorithmic Graph Theory, Reinforcement Learning and Game Theory in MD Simulations: From 3D Structures to Topological 2D-Molecular Graphs (2D-MolGraphs) and Vice Versa
inferred← citeshttps://doi.org/10.5334/jors.189openalex-snapshot
ConfBuster: Open-Source Tools for Macrocycle Conformational Search and Analysis
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