Journal ArticleDOI
3D-Chiral quadratic indices of the ‘molecular pseudograph’s atom adjacency matrix’ and their application to central chirality codification: classification of ACE inhibitors and prediction of σ-receptor antagonist activities
Yovani Marrero Ponce,Humberto González Díaz,Humberto González Díaz,Vicente Romero Zaldivar,Francisco Torrens,Eduardo A. Castro +5 more
TLDR
3D-chiral TOMOCOMD-CARDD approach provides a powerful alternative to 3D-QSAR and prediction of the biological activities of chiral 3-(3-hydroxyphenyl)piperidines, which are sigma-receptor antagonists, by linear multiple regression analysis was carried out.About:
This article is published in Bioorganic & Medicinal Chemistry.The article was published on 2004-10-15. It has received 84 citations till now. The article focuses on the topics: Quantitative structure–activity relationship & Test set.read more
Citations
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Journal ArticleDOI
Medicinal chemistry and bioinformatics--current trends in drugs discovery with networks topological indices.
TL;DR: The work described here, review and comment on the "quo vadis" and challenges in the definition of TIs as the authors enter the new century.
Book ChapterDOI
Baltimore Lectures on Molecular Dynamics and the Wave Theory of Light: ON THE MOTION PRODUCED IN AN INFINITE ELASTIC SOLID BY THE MOTION THROUGH THE SPACE OCCUPIED BY IT OF A BODY ACTING ON IT ONLY BY ATTRACTION OR REPULSION
Journal ArticleDOI
Is It Reliable to Use Common Molecular Docking Methods for Comparing the Binding Affinities of Enantiomer Pairs for Their Protein Target
David Ramírez,Julio Caballero +1 more
TL;DR: It is tested how wise is it to trust the docking energies when two complexes between a target protein and enantiomer pairs are compared, demonstrating that an accurate prediction when binding energies of enantiomers are compared using docking may be due to chance.
Journal ArticleDOI
Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species
TL;DR: The present work reports the first attempts to calculate within a unify framework probabilities of antiparasitic action of drugs against different parasite species based on spectral moment analysis.
Journal ArticleDOI
Atom, atom-type and total molecular linear indices as a promising approach for bioorganic and medicinal chemistry: theoretical and experimental assessment of a novel method for virtual screening and rational design of new lead anthelmintic.
Yovani Marrero-Ponce,Juan A. Castillo-Garit,Ervelio Olazabal,Hector S. Serrano,Alcidez Morales,Nilo Castañedo,Froylán Ibarra-Velarde,Alma Huesca-Guillen,Alicia M. Sánchez,Francisco Torrens,Eduardo A. Castro +10 more
TL;DR: A novel atom-level chemical descriptor has been applied to estimate the anthelmintic activity and results suggest that the proposed method will be a good tool for studying the biological properties of drug candidates during the early state of the drug-development process.
References
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Book
Stereochemistry of Organic Compounds
TL;DR: Stereochemistry of Alkenes Conformation of Acyclic Molecules Configuration and conformation of cyclic Molecule Stereoselective Synthesis Chiroptical Properties Chirality in Molecules Devoid of Chiral Centres as discussed by the authors.
Journal ArticleDOI
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins.
TL;DR: The main features of the CoMFA approach, exemplified by analyses of the affinities of 21 varied steroids to corticosteroid and testosterone-binding globulins, and a number of advances in the methodology of molecular graphics are described.
Journal ArticleDOI
Beware of q2
TL;DR: It is argued that the high value of LOO q2 appears to be the necessary but not the sufficient condition for the model to have a high predictive power, which is the general property of QSAR models developed using LOO cross-validation.
Book
Chemometric methods in molecular design
TL;DR: Molecular concepts experimental design in synthesis-planning and structure-property correlations multivariate analysis of chemical and biological data statistical validation of QSAR results.