Use of machine learning approaches for novel drug discovery

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(2016)   JOURNAL OF MOLECULAR RECOGNITION

Fingerprint-based consensus virtual screening towards structurally new 5-HT6R ligands

(2015) Sabina Smusz et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Machine-learning approaches in drug discovery: methods and applications

(2015) Antonio Lavecchia   DRUG DISCOVERY TODAY

Active-learning strategies in computer-assisted drug discovery

(2015) Daniel Reker et al.   DRUG DISCOVERY TODAY

QSAR studies in the discovery of novel type-II diabetic therapies

(2015) Areej Abuhammad et al.   Expert Opinion on Drug Discovery

Maximizing computational tools for successful drug discovery

(2015) Chanin Nantasenamat et al.   Expert Opinion on Drug Discovery

Quantitative structure–activity relationship: promising advances in drug discovery platforms

(2015) Tao Wang et al.   Expert Opinion on Drug Discovery

The Relative Importance of Domain Applicability Metrics for Estimating Prediction Errors in QSAR Varies with Training Set Diversity

(2015) Robert P. Sheridan   Journal of Chemical Information and Modeling

Molecular fingerprint similarity search in virtual screening

(2015) Adrià Cereto-Massagué et al.   METHODS

Molecular Docking and Structure-Based Drug Design Strategies

(2015) Leonardo Ferreira et al.   MOLECULES

JPred4: a protein secondary structure prediction server

(2015) Alexey Drozdetskiy et al.   NUCLEIC ACIDS RESEARCH

Inverse docking method for new proteins targets identification: A parallel approach

(2015) Romain Vasseur et al.   PARALLEL COMPUTING

Improving protein-ligand binding site prediction accuracy by classification of inner pocket points using local features

(2015) Radoslav Krivák et al.   Journal of Cheminformatics

Drug/nondrug classification using Support Vector Machines with various feature selection strategies

(2014) Selcuk Korkmaz et al.   COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE

QSAR Multi-Target in Drug Discovery: A Review

(2014) Riccardo Zanni et al.   Current Computer-Aided Drug Design

In Silico Machine Learning Methods in Drug Development

(2014) Dimitar Dobchev et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Virtual Screening Strategies in Medicinal Chemistry: The State of the Art and Current Challenges

(2014) Rodolpho Braga et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

A review of recent variable selection methods in industrial and chemometrics applications

(2014) Michel Jose Anzanello et al.   European Journal of Industrial Engineering

Applying machine learning techniques for ADME-Tox prediction: a review

(2014) Vinícius Gonçalves Maltarollo et al.   Expert Opinion on Drug Metabolism & Toxicology

Choosing Feature Selection and Learning Algorithms in QSAR

(2014) Martin Eklund et al.   Journal of Chemical Information and Modeling

Introducing Conformal Prediction in Predictive Modeling. A Transparent and Flexible Alternative to Applicability Domain Determination

(2014) Ulf Norinder et al.   Journal of Chemical Information and Modeling

Beryllium10: a free and simple tool for creating and managing group safety data sheets

(2014) Sven Kochmann   Journal of Cheminformatics

Quantitative structure–activity relationship study of influenza virus neuraminidase A/PR/8/34 (H1N1) inhibitors by genetic algorithm feature selection and support vector regression

(2013) Yong Cong et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Comparing Neural-Network Scoring Functions and the State of the Art: Applications to Common Library Screening

(2013) Jacob D. Durrant et al.   Journal of Chemical Information and Modeling

Prediction of Compounds with Closely Related Activity Profiles Using Weighted Support Vector Machine Linear Combinations

(2013) Kathrin Heikamp et al.   Journal of Chemical Information and Modeling

Scalable web services for the PSIPRED Protein Analysis Workbench

(2013) Daniel W. A. Buchan et al.   NUCLEIC ACIDS RESEARCH

Comparative analysis of local and consensus quantitative structure-activity relationship approaches for the prediction of bioconcentration factor

(2013) G. Piir et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

The influence of the inactives subset generation on the performance of machine learning methods

(2013) Sabina Smusz et al.   Journal of Cheminformatics

GANM: A protein–ligand docking approach based on genetic algorithm and normal modes

(2012) Angélica Nakagawa Lima et al.   APPLIED MATHEMATICS AND COMPUTATION

DoGSiteScorer: a web server for automatic binding site prediction, analysis and druggability assessment

(2012) A. Volkamer et al.   BIOINFORMATICS

A review of variable selection methods in Partial Least Squares Regression

(2012) Tahir Mehmood et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Machine Learning Techniques and Drug Design

(2012) J.C. Gertrudes et al.   CURRENT MEDICINAL CHEMISTRY

A Review of QSAR studies to Discover New Drug-like Compounds Actives Against Leishmaniasis and Trypanosomiasis

(2012) Juan Alberto Castillo-Garit et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Challenges in the design of multitarget drugs against multifactorial pathologies: a new life for medicinal chemistry?

(2012) Luca Costantino et al.   Future Medicinal Chemistry

Protein Secondary Structure Prediction with SPARROW

(2012) Francesco Bettella et al.   Journal of Chemical Information and Modeling

Machine Learning Methods for Property Prediction in Chemoinformatics: Quo Vadis?

(2012) Alexandre Varnek et al.   Journal of Chemical Information and Modeling

Genetic algorithms in chemometrics

(2012) Ali Niazi et al.   JOURNAL OF CHEMOMETRICS

Benchmarking Variable Selection in QSAR

(2012) Martin Eklund et al.   Molecular Informatics

Application of GQSAR for Scaffold Hopping and Lead Optimization in Multitarget Inhibitors

(2012) Subhash Ajmani et al.   Molecular Informatics

Multi-Target Drugs: The Trend of Drug Research and Development

(2012) Jin-Jian Lu et al.   PLoS One

Protein flexibility in docking and surface mapping

(2012) Katrina W. Lexa et al.   QUARTERLY REVIEWS OF BIOPHYSICS

Multi-target QSAR modelling in the analysis and design of HIV-HCV co-inhibitors: an in-silico study

(2011) Qi Liu et al.   BMC BIOINFORMATICS

Modern Drug Discovery Technologies: Opportunities and Challenges in Lead Discovery

(2011) Rafael V. C. Guido et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

CSAR Benchmark Exercise of 2010: Combined Evaluation Across All Submitted Scoring Functions

(2011) Richard D. Smith et al.   Journal of Chemical Information and Modeling

A Machine Learning-Based Method To Improve Docking Scoring Functions and Its Application to Drug Repurposing

(2011) Sarah L. Kinnings et al.   Journal of Chemical Information and Modeling

NNScore 2.0: A Neural-Network Receptor–Ligand Scoring Function

(2011) Jacob D. Durrant et al.   Journal of Chemical Information and Modeling

An inverse docking approach for identifying new potential anti-cancer targets

(2011) Sam Z. Grinter et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

BINANA: A novel algorithm for ligand-binding characterization

(2011) Jacob D. Durrant et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Development of multiple QSAR models for consensus predictions and unified mechanistic interpretations of the free-radical scavenging activities of chromone derivatives

(2011) Indrani Mitra et al.   JOURNAL OF MOLECULAR MODELING

HHblits: lightning-fast iterative protein sequence searching by HMM-HMM alignment

(2011) Michael Remmert et al.   NATURE METHODS

Integração das técnicas de triagem virtual e triagem biológica automatizada em alta escala: oportunidades e desafios em P&D de fármacos

(2011) Rafaela S Ferreira et al.   QUIMICA NOVA

Advances in computational methods to predict the biological activity of compounds

(2010) Chanin Nantasenamat et al.   Expert Opinion on Drug Discovery

Analyzing the Topology of Active Sites: On the Prediction of Pockets and Subpockets

(2010) Andrea Volkamer et al.   Journal of Chemical Information and Modeling

NNScore: A Neural-Network-Based Scoring Function for the Characterization of Protein−Ligand Complexes

(2010) Jacob D. Durrant et al.   Journal of Chemical Information and Modeling

Understanding and Predicting Druggability. A High-Throughput Method for Detection of Drug Binding Sites

(2010) Peter Schmidtke et al.   JOURNAL OF MEDICINAL CHEMISTRY

Evaluation of various inverse docking schemes in multiple targets identification

(2010) Liu Hui-fang et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

In-Silico Approaches to Multi-target Drug Discovery

(2010) Xiao Hua Ma et al.   PHARMACEUTICAL RESEARCH

Proteochemometric Modeling of the Susceptibility of Mutated Variants of the HIV-1 Virus to Reverse Transcriptase Inhibitors

(2010) Muhammad Junaid et al.   PLoS One

Fpocket: An open source platform for ligand pocket detection

(2009) Vincent Le Guilloux et al.   BMC BIOINFORMATICS

Machine Learning in Virtual Screening

(2009) James Melville et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

How to Recognize and Workaround Pitfalls in QSAR Studies: A Critical Review

(2009) T. Scior et al.   CURRENT MEDICINAL CHEMISTRY

Computational systems approach for drug target discovery

(2009) Nagasuma Chandra   Expert Opinion on Drug Discovery

Proteochemometric Modeling of Drug Resistance over the Mutational Space for Multiple HIV Protease Variants and Multiple Protease Inhibitors

(2009) Maris Lapins et al.   Journal of Chemical Information and Modeling

Influence Relevance Voting: An Accurate And Interpretable Virtual High Throughput Screening Method

(2009) S. Joshua Swamidass et al.   Journal of Chemical Information and Modeling

Identification of protein functions using a machine-learning approach based on sequence-derived properties

(2009) Bum Lee et al.   Proteome Science

A Statistical Model to Identify Differentially Expressed Proteins in 2D PAGE Gels

(2009) Steven H. Wu et al.   PLoS Computational Biology

Predicting small ligand binding sites in proteins using backbone structure

(2008) Andrew J. Bordner   BIOINFORMATICS

Proteochemometrics analysis of substrate interactions with dengue virus NS3 proteases

(2008) Peteris Prusis et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Proteochemometric modeling of HIV protease susceptibility

(2008) Maris Lapins et al.   BMC BIOINFORMATICS

Adenosine receptors and asthma

(2008) R A Brown et al.   BRITISH JOURNAL OF PHARMACOLOGY

Virtual Screening and Its Integration with Modern Drug Design Technologies

(2008) Adriano Andricopulo et al.   CURRENT MEDICINAL CHEMISTRY

Classification of Cytochrome P450 1A2 Inhibitors and Noninhibitors by Machine Learning Techniques

(2008) P. Vasanthanathan et al.   DRUG METABOLISM AND DISPOSITION

Studies of molecular docking between fibroblast growth factor and heparin using generalized simulated annealing

(2008) Samuel Silva da Rocha Pita et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Sorting variables by using informative vectors as a strategy for feature selection in multivariate regression

(2008) Reinaldo F. Teófilo et al.   JOURNAL OF CHEMOMETRICS