Keyword

cheminformatics

Description: Cheminformatics is the application of computational and information-science methods to chemical data, especially in chemical research and drug discovery.

Primary topic: Computational Drug Discovery Methods (47%)

Wikidata ID: wiki/Q910164

OpenAlex ID: keywords/cheminformatics

Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling

2003 · Vladimir Svetnik, Andy Liaw, et al. · Journal of Chemical Information and Computer Sciences · 3,584

ZINC 15 – Ligand Discovery for Everyone

2015 · Teague Sterling, John J. Irwin · Journal of Chemical Information and Modeling · 3,205

Encyclopedia of Computational Chemistry

2003 · Wiley eBooks · 2,741

Molecular Modelling: Principles and Applications

1996 · Andrew R. Leach · 1,936

Molecular Descriptors for Chemoinformatics

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

Machine-learning-assisted materials discovery using failed experiments

2016 · Paul Raccuglia, Katherine C. Elbert, et al. · Nature · 1,716

Molecular graph convolutions: moving beyond fingerprints

2016 · Steven Kearnes, Kevin McCloskey, et al. · Journal of Computer-Aided Molecular Design · 1,627

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Mordred: a molecular descriptor calculator

2018 · Hirotomo Moriwaki, Yu-Shi Tian, et al. · Journal of Cheminformatics · 1,550

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A gene expression database for the molecular pharmacology of cancer

2000 · Uwe Scherf, Douglas T. Ross, et al. · Nature Genetics · 1,450

The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics

2003 · Christoph Steinbeck, Yongquan Han, et al. · Journal of Chemical Information and Computer Sciences · 1,111

Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach

2016 · Rafael Gómez-Bombarelli, Jorge Aguilera-Iparraguirre, et al. · Nature Materials · 1,061

Machine learning in chemoinformatics and drug discovery

2018 · Yu-Chen Lo, Stefano E. Rensi, et al. · Drug Discovery Today · 958

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ADMET modeling approaches in drug discovery

2019 · Leonardo L.G. Ferreira, Adriano D. Andricopulo · Drug Discovery Today · 827

Deep learning for computational chemistry

2017 · Garrett B. Goh, Nathan O. Hodas, et al. · Journal of Computational Chemistry · 808

In silico toxicology: computational methods for the prediction of chemical toxicity

2016 · Arwa B. Raies, Vladimir B. Bajic · Wiley Interdisciplinary Reviews Computational Molecular Science · 744

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Neural networks in chemistry and drug design

1999 · Jure Zupan, Johann Gasteiger · Medical Entomology and Zoology · 721

ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology

2016 · Ann M. Richard, Richard S. Judson, et al. · Chemical Research in Toxicology · 712

2013 · Gerald Maggiora, Martin Vogt, et al. · Journal of Medicinal Chemistry · 667

Molecular representations in AI-driven drug discovery: a review and practical guide

2020 · Laurianne David, Amol Thakkar, et al. · Journal of Cheminformatics · 583

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Neural Networks for Chemists: An Introduction

1993 · Jure Zupan, Johann Gasteiger · Medical Entomology and Zoology · 560

An Introduction To Chemoinformatics

2007 · Andrew R. Leach, Valerie J. Gillet · Springer eBooks · 533

Applications of the Cambridge Structural Database in organic chemistry and crystal chemistry

2002 · Frank H. Allen, W. D. Samuel Motherwell · Acta Crystallographica Section B Structural Science · 503

Advances in structure elucidation of small molecules using mass spectrometry

2010 · Tobias Kind, Oliver Fiehn · Bioanalytical reviews · 482

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A review on machine learning approaches and trends in drug discovery

2021 · Paula Carracedo-Reboredo, Jose Liñares-Blanco, et al. · Computational and Structural Biotechnology Journal · 473

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Machine learning methods in chemoinformatics

2014 · John B. O. Mitchell · Wiley Interdisciplinary Reviews Computational Molecular Science · 471

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Works count: 7,413

Citation count: 111,400