Published in Curr Top Med Chem on January 01, 2004
Biological spectra analysis: Linking biological activity profiles to molecular structure. Proc Natl Acad Sci U S A (2004) 1.51
Superimpose: a 3D structural superposition server. Nucleic Acids Res (2008) 1.31
SuperPred: drug classification and target prediction. Nucleic Acids Res (2008) 1.14
Fast 3D shape screening of large chemical databases through alignment-recycling. Chem Cent J (2007) 1.00
Computational model for predicting chemical substituent effects on passive drug permeability across parallel artificial membranes. Mol Pharm (2008) 0.87
Meta-heuristics on quantitative structure-activity relationships: study on polychlorinated biphenyls. J Mol Model (2009) 0.81
An improved scoring function for suboptimal polar ligand complexes. J Comput Aided Mol Des (2008) 0.76
Predicting ADME properties and side effects: the BioPrint approach. Curr Opin Drug Discov Devel (2003) 1.67
Applicability domains for classification problems: Benchmarking of distance to models for Ames mutagenicity set. J Chem Inf Model (2010) 1.24
Structural and functional characterization of the interaction between cyclophilin B and a heparin-derived oligosaccharide. J Biol Chem (2007) 0.92
Fragment-based drug design: computational & experimental state of the art. Comb Chem High Throughput Screen (2011) 0.88
CERAPP: Collaborative Estrogen Receptor Activity Prediction Project. Environ Health Perspect (2016) 0.87
Generative topographic mapping-based classification models and their applicability domain: application to the biopharmaceutics Drug Disposition Classification System (BDDCS). J Chem Inf Model (2013) 0.86
Structural basis for the non-immunosuppressive character of the cyclosporin A analogue Debio 025. Biochemistry (2010) 0.84
Computational chemogenomics: is it more than inductive transfer? J Comput Aided Mol Des (2014) 0.83
Models for identification of erroneous atom-to-atom mapping of reactions performed by automated algorithms. J Chem Inf Model (2012) 0.81
Chemical data visualization and analysis with incremental generative topographic mapping: big data challenge. J Chem Inf Model (2014) 0.81
Fuzzy tricentric pharmacophore fingerprints. 2. Application of topological fuzzy pharmacophore triplets in quantitative structure-activity relationships. J Chem Inf Model (2008) 0.81
Pin1: a therapeutic target in Alzheimer neurodegeneration. J Mol Neurosci (2002) 0.80
Fuzzy tricentric pharmacophore fingerprints. 1. Topological fuzzy pharmacophore triplets and adapted molecular similarity scoring schemes. J Chem Inf Model (2006) 0.80
Electrochemical properties of substituted 2-methyl-1,4-naphthoquinones: redox behavior predictions. Chemistry (2014) 0.79
Mining chemical reactions using neighborhood behavior and condensed graphs of reactions approaches. J Chem Inf Model (2012) 0.79
Hill-Climbing search and diversification within an evolutionary approach to protein structure prediction. BioData Min (2011) 0.79
G-protein-coupled receptor affinity prediction based on the use of a profiling dataset: QSAR design, synthesis, and experimental validation. J Med Chem (2005) 0.78
Prediction of drug induced liver injury using molecular and biological descriptors. Comb Chem High Throughput Screen (2015) 0.77
In silico fragment-based drug discovery: setup and validation of a fragment-to-lead computational protocol using S4MPLE. J Chem Inf Model (2013) 0.77
Using self-organizing maps to accelerate similarity search. Bioorg Med Chem (2012) 0.77
Quantitative structure-property relationship modeling: a valuable support in high-throughput screening quality control. Anal Chem (2014) 0.76
Development and validation of a pharmacophore-based QSAR model for the prediction of CNS activity. ChemMedChem (2009) 0.75
S4MPLE--sampler for multiple protein-ligand entities: simultaneous docking of several entities. J Chem Inf Model (2012) 0.75