iRaPCA and SOMoC: Development and Validation of Web Applications for New Approaches for the Clustering of Small Molecules

In Silico Searching for Alternative Lead Compounds to Treat Type 2 Diabetes through a QSAR and Molecular Dynamics Study

(2022) Nicolás Cabrera et al.   Pharmaceutics

High-Throughput Screen for Inhibitors of Klebsiella pneumoniae Virulence Using a Tetrahymena pyriformis Co-Culture Surrogate Host Model

(2022) Angela L. Woods et al.   ACS Omega

SciPy 1.0: fundamental algorithms for scientific computing in Python

(2020) Pauli Virtanen et al.   NATURE METHODS

Evaluation of Cross-Validation Strategies in Sequence-Based Binding Prediction Using Deep Learning

(2019) Angela Lopez-del Rio et al.   Journal of Chemical Information and Modeling

Sample size for maximum-likelihood estimates of Gaussian model depending on dimensionality of pattern space

(2019) Josef V. Psutka et al.   PATTERN RECOGNITION

Evaluating Sufficient Similarity of Botanical Dietary Supplements: Combining Chemical and In Vitro Biological Data

(2019) Kristen R Ryan et al.   TOXICOLOGICAL SCIENCES

Mordred: a molecular descriptor calculator

(2018) Hirotomo Moriwaki et al.   Journal of Cheminformatics

Industrial scale high-throughput screening delivers multiple fast acting macrofilaricides

(2018) Rachel H. Clare et al.   Nature Communications

Benchmarking the Predictive Power of Ligand Efficiency Indices in QSAR

(2016) Isidro Cortes-Ciriano   Journal of Chemical Information and Modeling

Chemoinformatics applications of cluster analysis

(2013) John David MacCuish et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

An extensive comparative study of cluster validity indices

(2012) Olatz Arbelaitz et al.   PATTERN RECOGNITION

Comparison of Combinatorial Clustering Methods on Pharmacological Data Sets Represented by Machine Learning-Selected Real Molecular Descriptors

(2011) Oscar Miguel Rivera-Borroto et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Tautomerism in large databases

(2010) Markus Sitzmann et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN