Examining the predictive accuracy of the novel 3D N-linear algebraic molecular codifications on benchmark datasets

Optimum Search Strategies or Novel 3D Molecular Descriptors: is there a Stalemate?

(2015) Yovani Marrero-Ponce et al.   Current Bioinformatics

Novel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity–variability analysis and QSPR applications

(2015) Néstor Cubillán et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

IMMAN: free software for information theory-based chemometric analysis

(2015) Ricardo W. Pino Urias et al.   MOLECULAR DIVERSITY

N-Linear Algebraic Maps for Chemical Structure Codification: A Suitable Generalization for Atom-pair Approaches?

(2014) Cesar Garcia-Jacas et al.   CURRENT DRUG METABOLISM

QuBiLS-MIDAS: A parallel free-software for molecular descriptors computation based on multilinear algebraic maps

(2014) César R. García-Jacas et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Multi-Server Approach for High-Throughput Molecular Descriptors Calculation based on Multi-Linear Algebraic Maps

(2014) César R. García-Jacas et al.   Molecular Informatics

Shannon’s, Mutual, Conditional and Joint Entropy Information Indices: Generalization of Global Indices Defined from Local Vertex Invariants

(2013) Stephen Barigye et al.   Current Computer-Aided Drug Design

COSMOsar3D: Molecular Field Analysis Based on Local COSMO σ-Profiles

(2012) Andreas Klamt et al.   Journal of Chemical Information and Modeling

What is Wrong with Quantitative Structure–Property Relations Models Based on Three-Dimensional Descriptors?

(2012) M. Hechinger et al.   Journal of Chemical Information and Modeling

Freely Available Conformer Generation Methods: How Good Are They?

(2012) Jean-Paul Ebejer et al.   Journal of Chemical Information and Modeling

Relations frequency hypermatrices in mutual, conditional, and joint entropy-based information indices

(2012) Stephen J. Barigye et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Derivatives in discrete mathematics: a novel graph-theoretical invariant for generating new 2/3D molecular descriptors. I. Theory and QSPR application

(2012) Yovani Marrero-Ponce et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

A 3D-QSAR-Driven Approach to Binding Mode and Affinity Prediction

(2011) Paolo Tosco et al.   Journal of Chemical Information and Modeling

jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints

(2011) Georg Hinselmann et al.   Journal of Cheminformatics

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

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

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Frog2: Efficient 3D conformation ensemble generator for small compounds

(2010) M. A. Miteva et al.   NUCLEIC ACIDS RESEARCH

Fuzzy Tricentric Pharmacophore Fingerprints. 2. Application of Topological Fuzzy Pharmacophore Triplets in Quantitative Structure−Activity Relationships

(2008) Fanny Bonachéra et al.   Journal of Chemical Information and Modeling

SAMFA: Simplifying Molecular Description for 3D-QSAR

(2008) John Manchester et al.   Journal of Chemical Information and Modeling

Mold2, Molecular Descriptors from 2D Structures for Chemoinformatics and Toxicoinformatics

(2008) Huixiao Hong et al.   Journal of Chemical Information and Modeling