ChemoPy: freely available python package for computational biology and chemoinformatics

Large-scale prediction of drug–target interactions using protein sequences and drug topological structures

(2012) Dong-Sheng Cao et al.   ANALYTICA CHIMICA ACTA

Computer-aided prediction of toxicity with substructure pattern and random forest

(2012) Dong-Sheng Cao et al.   JOURNAL OF CHEMOMETRICS

Investigation into Adamantane-Based M2 Inhibitors with FB-QSAR

(2012) Hang Wei et al.   Medicinal Chemistry

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

In silico classification of human maximum recommended daily dose based on modified random forest and substructure fingerprint

(2011) Dong-Sheng Cao et al.   ANALYTICA CHIMICA ACTA

Recent Developments of In Silico Predictions of Oral Bioavailability

(2011) Jingyu Zhu et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Recent Advances on Aqueous Solubility Prediction

(2011) Junmei Wang et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

2D MI-DRAGON: A new predictor for protein–ligands interactions and theoretic-experimental studies of US FDA drug-target network, oxoisoaporphine inhibitors for MAO-A and human parasite proteins

(2011) Francisco Prado-Prado et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Using entropy of drug and protein graphs to predict FDA drug-target network: Theoretic-experimental study of MAO inhibitors and hemoglobin peptides from Fasciola hepatica

(2011) Francisco Prado-Prado et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Comparison of quantitative structure–retention relationship models on four stationary phases with different polarity for a diverse set of flavor compounds

(2011) Jun Yan et al.   JOURNAL OF CHROMATOGRAPHY A

Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species

(2010) Francisco J. Prado-Prado et al.   BIOORGANIC & MEDICINAL CHEMISTRY

MIND-BEST: Web Server for Drugs and Target Discovery; Design, Synthesis, and Assay of MAO-B Inhibitors and Theoretical−Experimental Study of G3PDH Protein fromTrichomonas gallinae

(2010) Humberto González-Díaz et al.   JOURNAL OF PROTEOME RESEARCH

Alignment-Free Prediction of a Drug−Target Complex Network Based on Parameters of Drug Connectivity and Protein Sequence of Receptors

(2009) Dolores Viña et al.   MOLECULAR PHARMACEUTICS

Unified QSAR approach to antimicrobials. Part 3: First multi-tasking QSAR model for Input-Coded prediction, structural back-projection, and complex networks clustering of antiprotozoal compounds

(2008) Francisco J. Prado-Prado et al.   BIOORGANIC & MEDICINAL CHEMISTRY

HP-Lattice QSAR for dynein proteins: Experimental proteomics (2D-electrophoresis, mass spectrometry) and theoretic study of a Leishmania infantum sequence

(2008) María Auxiliadora Dea-Ayuela et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Unified QSAR approach to antimicrobials. 4. Multi-target QSAR modeling and comparative multi-distance study of the giant components of antiviral drug–drug complex networks

(2008) Francisco J. Prado-Prado et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Cinfony – combining Open Source cheminformatics toolkits behind a common interface

(2008) Noel M O'Boyle et al.   Chemistry Central Journal

Recent Advances in QSAR and Their Applications in Predicting the Activities of Chemical Molecules, Peptides and Proteins for Drug Design

(2008) Qi-Shi Du et al.   CURRENT PROTEIN & PEPTIDE SCIENCE

Predicting Antimicrobial Drugs and Targets with the MARCH-INSIDE Approach

(2008) Humberto Gonzalez-Diaz et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Fragment-based quantitative structure-activity relationship (FB-QSAR) for fragment-based drug design

(2008) Qi-Shi Du et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Drug Target Identification Using Side-Effect Similarity

(2008) M. Campillos et al.   SCIENCE