Pred-binding: large-scale protein–ligand binding affinity prediction

Bio-AIMS Collection of Chemoinformatics Web Tools based on Molecular Graph Information and Artificial Intelligence Models

(2015) Cristian Munteanu et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Improving AutoDock Vina Using Random Forest: The Growing Accuracy of Binding Affinity Prediction by the Effective Exploitation of Larger Data Sets

(2015) Hongjian Li et al.   Molecular Informatics

Rule Extraction From Support Vector Machines Using Ensemble Learning Approach: An Application for Diagnosis of Diabetes

(2015) Longfei Han et al.   IEEE Journal of Biomedical and Health Informatics

Prediction of Multi-Target Networks of Neuroprotective Compounds with Entropy Indices and Synthesis, Assay, and Theoretical Study of New Asymmetric 1,2-Rasagiline Carbamates

(2014) Francisco Durán et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Structure-Guided Design and Optimization of Small Molecules Targeting the Protein–Protein Interaction between the von Hippel–Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities

(2014) Carles Galdeano et al.   JOURNAL OF MEDICINAL CHEMISTRY

Computational modeling of membrane proteins

(2014) Julia Koehler Leman et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Model for High-Throughput Screening of Multitarget Drugs in Chemical Neurosciences: Synthesis, Assay, and Theoretic Study of Rasagiline Carbamates

(2013) Nerea Alonso et al.   ACS Chemical Neuroscience

Drug–target interaction prediction through domain-tuned network-based inference

(2013) Salvatore Alaimo et al.   BIOINFORMATICS

TOPS-MODE model of multiplexing neuroprotective effects of drugs and experimental-theoretic study of new 1,3-rasagiline derivatives potentially useful in neurodegenerative diseases

(2013) Feng Luan et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Editorial (Hot Topic : Computational Prediction of Drug-Target Interactions in Medicinal Chemistry)

(2013) Humberto Gonzalez-Diaz   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Entropy Model for Multiplex Drug-Target Interaction Endpoints of Drug Immunotoxicity

(2013) Esvieta Tenorio-Borroto et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

DrugBank 4.0: shedding new light on drug metabolism

(2013) Vivian Law et al.   NUCLEIC ACIDS RESEARCH

Genome-Scale Screening of Drug-Target Associations Relevant to Ki Using a Chemogenomics Approach

(2013) Dong-Sheng Cao et al.   PLoS One

A systematic identification of multiple toxin–target interactions based on chemical, genomic and toxicological data

(2013) Wei Zhou et al.   TOXICOLOGY

Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets

(2013) Gerard JP van Westen et al.   Journal of Cheminformatics

Prediction of Drug-Target Interactions for Drug Repositioning Only Based on Genomic Expression Similarity

(2013) Kejian Wang et al.   PLoS Computational Biology

A Novel Chemometric Method for the Prediction of Human Oral Bioavailability

(2012) Xue Xu et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Update on activities at the Universal Protein Resource (UniProt) in 2013

(2012)   NUCLEIC ACIDS RESEARCH

A Systematic Prediction of Multiple Drug-Target Interactions from Chemical, Genomic, and Pharmacological Data

(2012) Hua Yu et al.   PLoS One

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

New Markov–Shannon Entropy models to assess connectivity quality in complex networks: From molecular to cellular pathway, Parasite–Host, Neural, Industry, and Legal–Social networks

(2011) Pablo Riera-Fernández et al.   JOURNAL OF THEORETICAL BIOLOGY

Computational ligand-based rational design: role of conformational sampling and force fields in model development

(2011) Jihyun Shim et al.   MedChemComm

Drug-target interaction prediction from chemical, genomic and pharmacological data in an integrated framework

(2010) Y. Yamanishi et al.   BIOINFORMATICS

ChemSpider: An Online Chemical Information Resource

(2010) Harry E. Pence et al.   JOURNAL OF CHEMICAL EDUCATION

A comparison of performance of several artificial intelligence methods for forecasting monthly discharge time series

(2009) Wen-Chuan Wang et al.   JOURNAL OF HYDROLOGY

Protein structure homology modeling using SWISS-MODEL workspace

(2009) Lorenza Bordoli et al.   Nature Protocols

PubChem: a public information system for analyzing bioactivities of small molecules

(2009) Y. Wang et al.   NUCLEIC ACIDS RESEARCH

In silico Prediction of Androgenic and Nonandrogenic Compounds Using Random Forest

(2009) Yan Li et al.   Quantitative structure-activity relationships & combinatorial science

Prediction of drug-target interaction networks from the integration of chemical and genomic spaces

(2008) Y. Yamanishi et al.   BIOINFORMATICS

A novel method for protein-ligand binding affinity prediction and the related descriptors exploration

(2008) Shuyan Li et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Prediction of binding affinity for estrogen receptor α modulators using statistical learning approaches

(2008) Yonghua Wang et al.   MOLECULAR DIVERSITY

Particle swarm optimization for parameter determination and feature selection of support vector machines

(2007) Shih-Wei Lin et al.   EXPERT SYSTEMS WITH APPLICATIONS