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Validation of DAPPER for 3D QSAR: Conformational Search and Chirality Metric

https://doi.org/10.1021/ci0256081
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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(199812)19:16<1834::aid-jcc5>3.0.co;2-mopenalex-snapshot
ELECT++: Faster conformational search method for docking flexible molecules using molecular similarity
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19991115)20:14<1577::aid-jcc11>3.0.co;2-iopenalex-snapshot
VRI: 3D QSAR at variable resolution
inferredcites →https://doi.org/10.1002/anie.196604152openalex-snapshot
New Synthesis of 5‐Chromanol Derivatives and of Dihydroseselin
inferredcites →https://doi.org/10.1002/jcc.540160205openalex-snapshot
Poling: Promoting conformational variation
inferredcites →https://doi.org/10.1002/poc.610050603openalex-snapshot
Quantitative aspects of chirality. I. Method of dissymmetry function
inferredcites →https://doi.org/10.1007/bf01680553openalex-snapshot
A unique geometry of the active site of angiotensin-converting enzyme consistent with structure-activity studies
inferredcites →https://doi.org/10.1007/bf02157171openalex-snapshot
The specification of asymmetric configuration in organic chemistry
inferredcites →https://doi.org/10.1016/0040-4020(80)80168-2openalex-snapshot
Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
inferredcites →https://doi.org/10.1016/0968-0896(95)00031-bopenalex-snapshot
Conformational changes of small molecules binding to proteins
inferredcites →https://doi.org/10.1016/s1093-3263(02)00147-xopenalex-snapshot
Three-dimensional molecular descriptors and a novel QSAR method
inferredcites →https://doi.org/10.1021/ci0000880openalex-snapshot
Evaluation of Ligand Overlap by Atomic Parameters
inferredcites →https://doi.org/10.1021/ci970460kopenalex-snapshot
Atomic Chirality, a Quantitative Measure of the Chirality of the Environment of an Atom
inferredcites →https://doi.org/10.1021/ci990307lopenalex-snapshot
Prediction of Physicochemical Parameters by Atomic Contributions
inferredcites →https://doi.org/10.1021/ci990327nopenalex-snapshot
Automated Pharmacophore Identification for Large Chemical Data Sets
inferredcites →https://doi.org/10.1021/ja00160a020openalex-snapshot
Conformations of cycloheptadecane. A comparison of methods for conformational searching
inferredcites →https://doi.org/10.1021/ja00160a021openalex-snapshot
Empirical and ab initio estimates of the stabilities of fluorine-containing cations
inferredcites →https://doi.org/10.1021/ja00194a034openalex-snapshot
A new approach to probing conformational space with molecular mechanics: random incremental pulse search
inferredcites →https://doi.org/10.1021/jm00037a025openalex-snapshot
Molecular Similarity, Quantitative Chirality, and QSAR for Chiral Drugs
inferredcites →https://doi.org/10.1021/jm00128a035openalex-snapshot
On the structure selectivity problem in drug design. A comparative study of benzylpyrimidine inhibition of vertebrate and bacterial dihydrofolate reductase via molecular graphics and quantitative structure-activity relationships
inferredcites →https://doi.org/10.1021/jm00128a036openalex-snapshot
Nucleoside peptides. 10. Synthesis and T-cell immunostimulatory properties of certain peptide derivatives of 6-azacadeguomycin
inferredcites →https://doi.org/10.1021/jm00349a003openalex-snapshot
Comparison of the inhibition of Escherichia coli and Lactobacillus casei dihydrofolate reductase by 2,4-diamino-5-(substituted-benzyl)pyrimidines: quantitative structure-activity relationships, x-ray crystallography, and computer graphics in structure-activity analysis
inferredcites →https://doi.org/10.1021/jm00368a006openalex-snapshot
Crystallography, quantitative structure-activity relationships, (QSAR) and molecular graphics in a comparative analysis of the inhibition of dihydrofolate reductase from chicken liver and Lactobacillus casei by 4,6-diamino-1,2-dihydro-2,2-dimethyl-1-(substituted-phenyl)-s-triazines
inferredcites →https://doi.org/10.1021/jm950771ropenalex-snapshot
Structure-Based Alignment and Comparative Molecular Field Analysis of Acetylcholinesterase Inhibitors
inferredcites →https://doi.org/10.1093/comjnl/41.8.547openalex-snapshot
Similarity and Dissimilarity Methods for Processing Chemical Structure Databases

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9783527628766.biblioopenalex-snapshot
Bibliography
inferred← citeshttps://doi.org/10.1002/jcc.20964openalex-snapshot
Bond‐based 3D‐chiral linear indices: Theory and QSAR applications to central chirality codification
inferred← citeshttps://doi.org/10.1002/jssc.200800693openalex-snapshot
Exploring enantioselective molecular recognition mechanisms with chemoinformatic techniques
inferred← citeshttps://doi.org/10.1002/qsar.200960085openalex-snapshot
Applications of Bond‐Based 3D‐Chiral Quadratic Indices in QSAR Studies Related to Central Chirality Codification
inferred← citeshttps://doi.org/10.1007/s10822-019-00231-xopenalex-snapshot
www.3d-qsar.com: a web portal that brings 3-D QSAR to all electronic devices—the Py-CoMFA web application as tool to build models from pre-aligned datasets
inferred← citeshttps://doi.org/10.1007/s10910-008-9386-3openalex-snapshot
3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors: theory and QSAR applications to central chirality codification
inferred← citeshttps://doi.org/10.1016/j.jmgm.2006.09.007openalex-snapshot
Atom-based stochastic and non-stochastic 3D-chiral bilinear indices and their applications to central chirality codification
inferred← citeshttps://doi.org/10.1021/ci030410hopenalex-snapshot
Chirality Codes and Molecular Structure
inferred← citeshttps://doi.org/10.1038/s41467-026-73653-5openalex-snapshot
Open-channel block of human TRPV6 by polyamine spermine
inferred← citeshttps://doi.org/10.1093/mutage/get039openalex-snapshot
Highly selective bioactivation of 1- and 2-hydroxy-3-methylcholanthrene to mutagens by individual human and other mammalian sulphotransferases expressed in Salmonella typhimurium
inferred← citeshttps://doi.org/10.1515/hmbci.2010.012openalex-snapshot
Structural rearrangement of SULT2A1: effects on dehydroepiandrosterone and raloxifene sulfation
inferred← citeshttps://doi.org/10.2174/157340909787580836openalex-snapshot
Numerical Characterization of Molecular Chirality of Organic Compounds
inferred← citeshttps://doi.org/10.3844/ojbsci.2013.1.12openalex-snapshot
IN SILICO DESIGN OF THE M2 PROTON CHANNEL INHIBITORS OF H1N1 VIRUS
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