Keyword

QSAR

Description: A computational chemistry approach that relates molecular structure to biological, pharmaceutical, or toxicological activity for prediction and analysis.

Primary topic: Computational Drug Discovery Methods (57%)

Wikidata ID: wiki/Q766383

OpenAlex ID: keywords/qsar

PLS-regression: a basic tool of chemometrics

2001 · Svante Wold, Michael Sjöström, et al. · Chemometrics and Intelligent Laboratory Systems · 10,025

PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints

2010 · Chun Wei Yap · Journal of Computational Chemistry · 2,972

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Substituent constants for correlation analysis in chemistry and biology

1979 · Corwin Hansch, Albert J. Leo · Medical Entomology and Zoology · 2,906

Substituent Constants for Correlation Analysis in Chemistry and Biology.

1980 · Gordon L. Flynn · Journal of Pharmaceutical Sciences · 2,820

Computational Methods in Drug Discovery

2013 · Gregory Sliwoski, Sandeepkumar Kothiwale, et al. · Pharmacological Reviews · 2,170

QSAR Modeling: Where Have You Been? Where Are You Going To?

2013 · Artem Cherkasov, Eugene N. Muratov, et al. · Journal of Medicinal Chemistry · 2,148

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DrugBank 4.0: shedding new light on drug metabolism

2013 · Vivian Law, Craig Knox, et al. · Nucleic Acids Research · 1,993

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A Framework for Prioritizing Fragrance Materials for Aquatic Risk Assessment

2002 · Daniel T. Salvito, Ronald J. Senna, et al. · Environmental Toxicology and Chemistry · 1,891

Mechanistic Applicability Domain Classification of a Local Lymph Node Assay Dataset for Skin Sensitization

2007 · David W. Roberts, Grace Patlewicz, et al. · Chemical Research in Toxicology · 1,863

Molecular Descriptors for Chemoinformatics

2009 · Roberto Todeschini, Viviana Consonni · Methods and principles in medicinal chemistry · 1,753

Quantum-Chemical Descriptors in QSAR/QSPR Studies

1996 · Mati Karelson, Victor S. Lobanov, et al. · Chemical Reviews · 1,625

An in silico skin absorption model for fragrance materials

2014 · Jie Shen, Lambros Kromidas, et al. · Food and Chemical Toxicology · 1,495

Prediction of Physicochemical Parameters by Atomic Contributions

1999 · Scott A. Wildman, Gordon M. Crippen · Journal of Chemical Information and Computer Sciences · 1,474

Artificial intelligence to deep learning: machine intelligence approach for drug discovery

2021 · Rohan Gupta, Devesh Srivastava, et al. · Molecular Diversity · 1,460

Topological Indices and Related Descriptors in QSAR and QSPR

2000 · CRC Press eBooks · 1,316

Materials discovery and design using machine learning

2017 · Yue Liu, Tianlu Zhao, et al. · Journal of Materiomics · 1,271

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Aromatic substituent constants for structure-activity correlations

1973 · Corwin Hansch, Albert Leo, et al. · Journal of Medicinal Chemistry · 1,264

Medicinal Chemistry and the Molecular Operating Environment (MOE): Application of QSAR and Molecular Docking to Drug Discovery

2008 · Santiago Vilar, Giorgio Cozza, et al. · Current Topics in Medicinal Chemistry · 1,194

Deep Neural Nets as a Method for Quantitative Structure–Activity Relationships

2015 · Junshui Ma, Robert P. Sheridan, et al. · Journal of Chemical Information and Modeling · 1,159

Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics

1989 · Vellarkad N. Viswanadhan, Arup K. Ghose, et al. · Journal of Chemical Information and Computer Sciences · 1,135

ESOL: Estimating Aqueous Solubility Directly from Molecular Structure

2004 · John S. Delaney · Journal of Chemical Information and Computer Sciences · 1,095

Molecular Connectivity in Structure-Activity Analysis

1986 · Lemont B. Kier, Lowell H. Hall · Medical Entomology and Zoology · 1,083

Cross-validation pitfalls when selecting and assessing regression and classification models

2014 · Damjan Krstajic, Ljubomir J Buturovic, et al. · Journal of Cheminformatics · 1,080

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Molecular Electrostatic Potentials - Concepts and Applications

1996 · Theoretical and computational chemistry · 1,042

Simple Coumarins and Analogues in Medicinal Chemistry: Occurrence, Synthesis and Biological Activity

2005 · F. Borges, F. Roleira, et al. · Current Medicinal Chemistry · 994

Works count: 28,380

Citation count: 556,900