Related references
Note: Only part of the references are listed.myChEMBL: a virtual machine implementation of open data and cheminformatics tools
Rodrigo Ochoa et al.
BIOINFORMATICS (2014)
The EBI RDF platform: linked open data for the life sciences
Simon Jupp et al.
BIOINFORMATICS (2014)
Efficient Characterization of Protein Cavities within Molecular Simulation Trajectories: trj_cavity
Teresa Paramo et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Computational chemogenomics: Is it more than inductive transfer?
J. B. Brown et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2014)
The ChEMBL bioactivity database: an update
A. Patricia Bento et al.
NUCLEIC ACIDS RESEARCH (2014)
Proteochemometric modeling in a Bayesian framework
Isidro Cortes-Ciriano et al.
JOURNAL OF CHEMINFORMATICS (2014)
Large-scale prediction of human kinase-inhibitor interactions using protein sequences and molecular topological structures
Dong-Sheng Cao et al.
ANALYTICA CHIMICA ACTA (2013)
propy: a tool to generate various modes of Chou's PseAAC
Dong-Sheng Cao et al.
BIOINFORMATICS (2013)
A historical perspective on protein crystallization from 1840 to the present day
Richard Giege
FEBS JOURNAL (2013)
Study on human GPCR-inhibitor interactions by proteochemometric modeling
Jun Gao et al.
GENE (2013)
Visually Interpretable Models of Kinase Selectivity Related Features Derived from Field-Based Proteochemometrics
Vigneshwari Subrarnanian et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
Using Random Forest To Model the Domain Applicability of Another Random Forest Model
Robert P. Sheridan
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
Comparability of Mixed IC50 Data - A Statistical Analysis
Tuomo Kalliokoski et al.
PLOS ONE (2013)
On the origins of drug polypharmacology
Xavier Jalencas et al.
MEDCHEMCOMM (2013)
Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions
Faizan Sahigara et al.
JOURNAL OF CHEMINFORMATICS (2013)
Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets
Gerard J. P. van Westen et al.
JOURNAL OF CHEMINFORMATICS (2013)
Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets
Gerard J. P. van Westen et al.
JOURNAL OF CHEMINFORMATICS (2013)
Significantly Improved HIV Inhibitor Efficacy Prediction Employing Proteochemometric Models Generated From Antivirogram Data
Gerard J. P. van Westen et al.
PLOS COMPUTATIONAL BIOLOGY (2013)
QSARs, Data and Error in the Modern Age of Drug Discovery
Christian Kramer et al.
CURRENT TOPICS IN MEDICINAL CHEMISTRY (2012)
The Role of Chemogenomics in the Pharmaceutical Industry
Michael Bieler et al.
DRUG DEVELOPMENT RESEARCH (2012)
Three Useful Dimensions for Domain Applicability in QSAR Models Using Random Forest
Robert P. Sheridan
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
ZINC: A Free Tool to Discover Chemistry for Biology
John J. Irwin et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
A support vector machine-recursive feature elimination feature selection method based on artificial contrast variables and mutual information
Xiaohui Lin et al.
JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES (2012)
The Experimental Uncertainty of Heterogeneous Public Ki Data
Christian Kramer et al.
JOURNAL OF MEDICINAL CHEMISTRY (2012)
Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking
Michael M. Mysinger et al.
JOURNAL OF MEDICINAL CHEMISTRY (2012)
Comparison of Different Approaches to Define the Applicability Domain of QSAR Models
Faizan Sahigara et al.
MOLECULES (2012)
ChEMBL: a large-scale bioactivity database for drug discovery
Anna Gaulton et al.
NUCLEIC ACIDS RESEARCH (2012)
Proteochemometric Modeling of the Bioactivity Spectra of HIV-1 Protease Inhibitors by Introducing Protein-Ligand Interaction Fingerprint
Qi Huang et al.
PLOS ONE (2012)
Similarity methods in chemoinformatics
Peter Willett
ANNUAL REVIEW OF INFORMATION SCIENCE AND TECHNOLOGY (2011)
A multifaceted analysis of HIV-1 protease multidrug resistance phenotypes
Kathleen M. Doherty et al.
BMC BIOINFORMATICS (2011)
Quantitative Chemogenomics: Machine-Learning Models of Protein-Ligand Interaction
Claes R. Andersson et al.
CURRENT TOPICS IN MEDICINAL CHEMISTRY (2011)
Chemogenomic Approaches for the Exploration of GPCR Space
Nathanael Weill
CURRENT TOPICS IN MEDICINAL CHEMISTRY (2011)
Comments on Leave-Cluster-Out Cross-Validation Is Appropriate for Scoring Functions Derived from Diverse Protein Data Sets: Significance for the Validation of Scoring Functions
Pedro J. Ballester et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
Comprehensive analysis of kinase inhibitor selectivity
Mindy I. Davis et al.
NATURE BIOTECHNOLOGY (2011)
Which Compound to Select in Lead Optimization? Prospectively Validated Proteochemometric Models Guide Preclinical Development
Gerard J. P. van Westen et al.
PLOS ONE (2011)
Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets
Gerard J. P. van Westen et al.
MEDCHEMCOMM (2011)
Kinome-wide interaction modelling using alignment-based and alignment-independent approaches for kinase description and linear and non-linear data analysis techniques
Maris Lapins et al.
BMC BIOINFORMATICS (2010)
Leave-Cluster-Out Cross-Validation Is Appropriate for Scoring Functions Derived from Diverse Protein Data Sets
Christian Kramer et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Applicability domain for in silico models to achieve accuracy of experimental measurements
Iurii Sushko et al.
JOURNAL OF CHEMOMETRICS (2010)
A new bioinformatics analysis tools framework at EMBL-EBI
Mickael Goujon et al.
NUCLEIC ACIDS RESEARCH (2010)
Proteochemometric Modeling of the Susceptibility of Mutated Variants of the HIV-1 Virus to Reverse Transcriptase Inhibitors
Muhammad Junaid et al.
PLOS ONE (2010)
Computational Modeling of Kinase Inhibitor Selectivity
Govindan Subramanian et al.
ACS MEDICINAL CHEMISTRY LETTERS (2010)
Drawing the PDB: Protein-Ligand Complexes in Two Dimensions
Katrin Stierand et al.
ACS MEDICINAL CHEMISTRY LETTERS (2010)
Estimation of the applicability domain of kernel-based machine learning models for virtual screening
Nikolas Fechner et al.
Journal of Cheminformatics (2010)
Ligand Prediction for Orphan Targets Using Support Vector Machines and Various Target-Ligand Kernels Is Dominated by Nearest Neighbor Effects
Anne Mai Wassermann et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
Chemical substructures that enrich for biological activity
Justin Klekota et al.
BIOINFORMATICS (2008)
Proteochemometrics analysis of substrate interactions with dengue virus NS3 proteases
Peteris Prusis et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2008)
Proteochemometric modeling of HIV protease susceptibility
Maris Lapins et al.
BMC BIOINFORMATICS (2008)
Virtual screening of GPCRs:: An in silico chemogenomics approach
Laurent Jacob et al.
BMC BIOINFORMATICS (2008)
Building Predictive Models in R Using the caret Package
Max Kuhn
JOURNAL OF STATISTICAL SOFTWARE (2008)
A quantitative analysis of kinase inhibitor selectivity
Mazen W. Karaman et al.
NATURE BIOTECHNOLOGY (2008)
Clustal W and clustal X version 2.0
M. A. Larkin et al.
BIOINFORMATICS (2007)
Predictive QSAR Modeling workflow, model applicability domains, and virtual screening
Alexander Tropsha et al.
CURRENT PHARMACEUTICAL DESIGN (2007)
Chemogenomic approaches to rational drug design
D. Rognan
BRITISH JOURNAL OF PHARMACOLOGY (2007)
In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling
S. Ekins et al.
BRITISH JOURNAL OF PHARMACOLOGY (2007)
BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
Tiqing Liu et al.
NUCLEIC ACIDS RESEARCH (2007)
A look inside HIV resistance through retroviral protease interaction maps
Aleksejs Kontijevskis et al.
PLOS COMPUTATIONAL BIOLOGY (2007)
Generalized modeling of enzyme-ligand interactions using proteochemometrics and local protein substructures
Helena Strombergsson et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2006)
Global mapping of pharmacological space
Gaia V. Paolini et al.
NATURE BIOTECHNOLOGY (2006)
PROFEAT: a web server for computing structural and physicochemical features of proteins and peptides from amino acid sequence
Z. R. Li et al.
NUCLEIC ACIDS RESEARCH (2006)
Phenolic P2/P3 core motif as thrombin inhibitors -: Design, synthesis, and X-ray co-crystal structure
S Hanessian et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2006)
The druggable genome: an update
AP Russ et al.
DRUG DISCOVERY TODAY (2005)
Discussion of measures of enrichment in virtual screening: Comparing the information content of descriptors with increasing levels of sophistication
A Bender et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)
A physicogenetic method to assign ligand-binding relationships between 7TM receptors
TM Frimurer et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2005)
Proteochemometric mapping of the interaction of organic compounds with melanocortin receptor subtypes
M Lapinsh et al.
MOLECULAR PHARMACOLOGY (2005)
UCSF chimera - A visualization system for exploratory research and analysis
EF Pettersen et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Serine protease mechanism and specificity
L Hedstrom
CHEMICAL REVIEWS (2002)
Chemoinformatics and drug discovery
J Xu et al.
MOLECULES (2002)
Proteochemometrics modeling of the interaction of amine G-protein coupled receptors with a diverse set of ligands
M Lapinsh et al.
MOLECULAR PHARMACOLOGY (2002)
Crystal structures of human factor Xa complexed with potent inhibitors
S Maignan et al.
JOURNAL OF MEDICINAL CHEMISTRY (2000)