3D descriptors calculation and conformational search to investigate potential bioactive conformations, with application in 3D-QSAR and virtual screening in drug design

Molecular Docking, Metal Substitution and Hydrolysis Reaction of Chiral Substrates of Phosphotriesterase

(2016) Alexandre A. de Castro et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Computational Enzymology and Organophosphorus Degrading Enzymes: Promising Approaches Toward Remediation Technologies of Warfare Agents and Pesticides

(2016) Teodorico C. Ramalho et al.   CURRENT MEDICINAL CHEMISTRY

Hydrophobic Noncovalent Interactions of Inosine-Phenylalanine: A Theoretical Model for Investigating the Molecular Recognition of Nucleobases

(2014) Lucas A. Santos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comments on the paper ‘Levinthal’s question, revisited, and answered’

(2013) C.A. Taft et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Phospholipase A2 Inhibitors Isolated From Medicinal Plants: Alternative Treatment Against Snakebites

(2013) Lorane Hage-Melim et al.   MINI-REVIEWS IN MEDICINAL CHEMISTRY

Binding Mode Analysis of 2,4-diamino-5-methyl-5-deaza-6-substituted Pteridines withMycobacterium tuberculosisand Human Dihydrofolate Reductases

(2012) Elaine F. F. da Cunha et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Computer-aided Drug Design of Novel PLA2Inhibitor Candidates for Treatment of Snakebite

(2012) Lorane Izabel da S. Hage-Melim et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Conformer Generation with OMEGA: Learning from the Data Set and the Analysis of Failures

(2012) Paul C. D. Hawkins et al.   Journal of Chemical Information and Modeling

Suitability of GRIND-Based Principal Properties for the Description of Molecular Similarity and Ligand-Based Virtual Screening

(2009) Ángel Durán et al.   Journal of Chemical Information and Modeling

Computer-aided drug design and ADMET predictions for identification and evaluation of novel potential farnesyltransferase inhibitors in cancer therapy

(2009) Carlos Henrique Tomich de Paula da Silva et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Tyramine fragment binding to BACE-1

(2008) Andreas Kuglstatter et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Development and Validation of AMANDA, a New Algorithm for Selecting Highly Relevant Regions in Molecular Interaction Fields

(2008) Ángel Durán et al.   Journal of Chemical Information and Modeling

Molecular Dynamics, Density Functional, ADMET Predictions, Virtual Screening, and Molecular Interaction Field Studies for Identification and Evaluation of Novel Potential CDK2 Inhibitors In Cancer Therapy†

(2008) Vinicius Barreto da Silva et al.   JOURNAL OF PHYSICAL CHEMISTRY A