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The Extent of the Relationship between the Graph-Theoretical and the Geometrical Shape Coefficients of Chemical Compounds
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527618279.ch37openalex-snapshot
Descriptors from Molecular Geometry
inferred← citeshttps://doi.org/10.1002/cem.1283openalex-snapshot
A knowledge‐based approach for screening chemical structures within de novo molecular evolution
inferred← citeshttps://doi.org/10.1002/jcc.26761openalex-snapshot
Evaluation of a new series of pyrazole derivatives as a potent epidermal growth factor receptor inhibitory activity: QSAR modeling using quantum‐chemical descriptors
inferred← citeshttps://doi.org/10.1002/qsar.200630010openalex-snapshot
QSTR Study of Small Organic Molecules AgainstTetrahymena pyriformis
inferred← citeshttps://doi.org/10.1007/0-306-46907-3_6openalex-snapshot
On Characterization of 3D Molecular Structure
inferred← citeshttps://doi.org/10.1007/978-1-4020-9783-6openalex-snapshot
Recent Advances in QSAR Studies
inferred← citeshttps://doi.org/10.1007/bf03380186openalex-snapshot
Challenges and prospects for computational aids to molecular diversity
inferred← citeshttps://doi.org/10.1007/s11030-006-9044-2openalex-snapshot
Application of linear discriminant analysis in the virtual screening of antichagasic drugs through trypanothione reductase inhibition
inferred← citeshttps://doi.org/10.1007/s11030-009-9129-9openalex-snapshot
Design of novel antituberculosis compounds using graph-theoretical and substructural approaches
inferred← citeshttps://doi.org/10.1007/s11030-019-10013-0openalex-snapshot
Development of classification models for identification of important structural features of isoform-selective histone deacetylase inhibitors (class I)
inferred← citeshttps://doi.org/10.1016/j.bmc.2019.01.004openalex-snapshot
Discovery of highly potent V600E-B-RAF kinase inhibitors: Molecular modeling study
inferred← citeshttps://doi.org/10.1016/j.microc.2020.105002openalex-snapshot
Modeling an in silico platform to predict chromatographic profiles of UV filters using ChromSimulator
inferred← citeshttps://doi.org/10.1016/j.saa.2020.118724openalex-snapshot
Carbazole derivatives containing chalcone analogues targeting topoisomerase II inhibition: First principles characterization and QSAR modelling
inferred← citeshttps://doi.org/10.1021/acs.analchem.4c05176openalex-snapshot
AI-Enhanced Understanding of Retention Interactions in Supercritical Fluid Chromatography: Neural Network Insights into Retention on Selected Non-Polar Stationary Phases
inferred← citeshttps://doi.org/10.1021/acs.analchem.5c00152openalex-snapshot
Artificial Neural Networks: An Innovative Approach Used for Elucidation of Ionization Processes in Supercritical Fluid Chromatography-Mass Spectrometry
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01513openalex-snapshot
Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings
inferred← citeshttps://doi.org/10.1021/ci800329ropenalex-snapshot
Atomic Local Neighborhood Flexibility Incorporation into a Structured Similarity Measure for QSAR
inferred← citeshttps://doi.org/10.1021/ci900299aopenalex-snapshot
Comparison of Multilabel and Single-Label Classification Applied to the Prediction of the Isoform Specificity of Cytochrome P450 Substrates
inferred← citeshttps://doi.org/10.1039/d1nj02261jopenalex-snapshot
Structural, QSAR, machine learning and molecular docking studies of 5-thiophen-2-yl pyrazole derivatives as potent and selective cannabinoid-1 receptor antagonists
inferred← citeshttps://doi.org/10.1080/10629369808033259openalex-snapshot
Topological and Stereochemical Molecular Descriptors for Databases Useful in QSAR, Similarity/Dissimilarity and Drug Design
inferred← citeshttps://doi.org/10.1107/s0108768102004895openalex-snapshot
Applications of the Cambridge Structural Database in organic chemistry and crystal chemistry
inferred← citeshttps://doi.org/10.1186/s13321-023-00737-5openalex-snapshot
PyL3dMD: Python LAMMPS 3D molecular descriptors package
inferred← citeshttps://doi.org/10.21203/rs.3.rs-1599774/v1openalex-snapshot
Chemical-Data-Driven Validation of Physical Theories of Liquid Crystals
inferred← citeshttps://doi.org/10.2174/978160805379711201010119openalex-snapshot
Bridging Chemical and Biological Space: QSAR Probing Using 3D Molecular Descriptors
inferred← citeshttps://doi.org/10.26434/chemrxiv-2024-1pxc6openalex-snapshot
Development of QSAR Models on the Fouling-Release Performance of Silicone Oil-modified Siloxane Polyurethane Coatings
inferred← citeshttps://doi.org/10.3390/molecules24071444openalex-snapshot
MoleGear: A Java-Based Platform for Evolutionary De Novo Molecular Design
inferred← citeshttps://doi.org/10.37896/ymer21.07/01openalex-snapshot
2D-QSAR and Molecular Docking Studies of N-Substituted Rhodanine Derivatives as Potent Cytotoxic Agents
inferred← citeshttps://doi.org/10.3797/scipharm.0804-12openalex-snapshot
Chemical Structure Indices in In Silico Molecular Design
inferred← citeshttps://doi.org/10.3923/ajb.2008.330.336openalex-snapshot
Rationalization of Physicochemical Property of Some Substituted Benzimidazole Bearing Acidic Heterocyclic Towards Angiotensin II Antagonist: A QSAR Approach
inferred← citeshttps://doi.org/10.5451/unibas-005676976openalex-snapshot
"In silico" prediction of drug transport across physiological barriers
inferred← citeshttps://doi.org/10.6084/m9.figshare.26607286openalex-snapshot
Additional file 1 of PyL3dMD: Python LAMMPS 3D molecular descriptors package
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