Related references
Note: Only part of the references are listed.protr/ProtrWeb: R package and web server for generating various numerical representation schemes of protein sequences
Nan Xiao et al.
BIOINFORMATICS (2015)
Bio-AIMS Collection of Chemoinformatics Web Tools Based on Molecular Graph Information and Artificial Intelligence Models
Cristian R. Munteanu et al.
COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING (2015)
Target specific proteochemometric model development for BACE1-protein flexibility and structural water are critical in virtual screening
Prabu Manoharan et al.
MOLECULAR BIOSYSTEMS (2015)
Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction
Isidro Cortes-Ciriano et al.
MOLECULAR INFORMATICS (2015)
ChEMBL web services: streamlining access to drug discovery data and utilities
Mark Davies et al.
NUCLEIC ACIDS RESEARCH (2015)
Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects
Isidro Cortes-Ciriano et al.
MEDCHEMCOMM (2015)
RRegrs: an R package for computer-aided model selection with multiple regression models
Georgia Tsiliki et al.
JOURNAL OF CHEMINFORMATICS (2015)
Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling
Isidro Cortes-Ciriano et al.
JOURNAL OF CHEMINFORMATICS (2015)
Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules
Daniel S. Murrell et al.
JOURNAL OF CHEMINFORMATICS (2015)
Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules
Shardul Paricharak et al.
JOURNAL OF CHEMINFORMATICS (2015)
Proteochemometric model for predicting the inhibition of penicillin-binding proteins
Sunanta Nabu et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2015)
Proteochemometric Modeling of the Antigen-Antibody Interaction: New Fingerprints for Antigen, Antibody and Epitope-Paratope Interaction
Tianyi Qiu et al.
PLOS ONE (2015)
Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features
Qurrat U. Ain et al.
INTEGRATIVE BIOLOGY (2014)
Modeling Complex Metabolic Reactions, Ecological Systems, and Financial and Legal Networks with MIANN Models Based on Markov-Wiener Node Descriptors
Aliuska Duardo-Sanchez et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
Illuminating the Origins of Spectral Properties of Green Fluorescent Proteins via Proteochemometric and Molecular Modeling
Chanin Nantasenamat et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2014)
Proteochemometric modeling in a Bayesian framework
Isidro Cortes-Ciriano et al.
JOURNAL OF CHEMINFORMATICS (2014)
Design and evaluation of substrate-based octapeptide and non substrate-based tetrapeptide inhibitors of dengue virus NS2B-NS3 proteases
Peteris Prusis et al.
BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS (2013)
The Rucker-Markov invariants of complex Bio-Systems: Applications in Parasitology and Neuroinformatics
Humberto Gonzalez-Diaz et al.
BIOSYSTEMS (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)
A Unified Proteochemometric Model for Prediction of Inhibition of Cytochrome P450 Isoforms
Maris Lapins et al.
PLOS ONE (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)
Structure-Based Identification of OATP1B1/3 Inhibitors
Tom De Bruyn et al.
MOLECULAR PHARMACOLOGY (2013)
Screening of selective histone deacetylase inhibitors by proteochemometric modeling
Dingfeng Wu et al.
BMC BIOINFORMATICS (2012)
Structural Biology and Drug Discovery of Difficult Targets: The Limits of Ligandability
Sachin Surade et al.
CHEMISTRY & BIOLOGY (2012)
Virtual Drug Screen Schema Based on Multiview Similarity Integration and Ranking Aggregation
Hong Kang et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
New Markov-Autocorrelation Indices for Re-evaluation of Links in Chemical and Biological Complex Networks used in Metabolomics, Parasitology, Neurosciences, and Epidemiology
Humberto Gonzalez-Diaz et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
Identifying Novel Adenosine Receptor Ligands by Simultaneous Proteochemometric Modeling of Rat and Human Bioactivity Data
Gerard J. P. van Westen et al.
JOURNAL OF MEDICINAL CHEMISTRY (2012)
Predicting New Indications for Approved Drugs Using a Proteochemometric Method
Sivanesan Dakshanamurthy et al.
JOURNAL OF MEDICINAL CHEMISTRY (2012)
PubChem's BioAssay Database
Yanli Wang et al.
NUCLEIC ACIDS RESEARCH (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)
Protein binding site analysis by means of structural interaction fingerprint patterns
Stefan Mordalski et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2011)
Definition of Markov-Harary Invariants and Review of Classic Topological Indices and Databases in Biology, Parasitology, Technology, and Social-Legal Networks
Pablo Riera-Fernandez et al.
CURRENT BIOINFORMATICS (2011)
From Chemical Graphs in Computer-Aided Drug Design to General Markov-Galvez Indices of Drug-Target, Proteome, Drug-Parasitic Disease, Technological, and Social-Legal Networks
Pablo Riera-Fernandez et al.
Current Computer-Aided Drug Design (2011)
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
Francisco Prado-Prado et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2011)
Global Free Energy Scoring Functions Based on Distance-Dependent Atom-Type Pair Descriptors
Christian Kramer et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
Enhancing the Accuracy of Chemogenomic Models with a Three-Dimensional Binding Site Kernel
Jamel Meslamani et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
Three Descriptor Model Sets a High Standard for the CSAR-NRC HiQ Benchmark
Christian Kramer et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
Update of PROFEAT: a web server for computing structural and physicochemical features of proteins and peptides from amino acid sequence
H. B. Rao et al.
NUCLEIC ACIDS RESEARCH (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)
ST-scale as a novel amino acid descriptor and its application in QSAM of peptides and analogues
Li Yang et al.
AMINO ACIDS (2010)
EpiTOP-a proteochemometric tool for MHC class II binding prediction
Ivan Dimitrov et al.
BIOINFORMATICS (2010)
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)
Review of MARCH-INSIDE & Complex Networks Prediction of Drugs: ADMET, Anti-parasite Activity, Metabolizing Enzymes and Cardiotoxicity Proteome Biomarkers
Humberto Gonzalez-Diaz et al.
CURRENT DRUG METABOLISM (2010)
Peptide binding to the HLA-DRB1 supertype: A proteochemometrics analysis
Ivan Dimitrov et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2010)
Proteochemometric Recognition of Stable Kinase Inhibition Complexes Using Topological Autocorrelation and Support Vector Machines
Michael Fernandez et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Combining Machine Learning and Pharmacophore-Based Interaction Fingerprint for in Silico Screening
Tomohiro Sato et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Towards Proteome-Wide Interaction Models Using the Proteochemometrics Approach
Helena Strombergsson et al.
MOLECULAR INFORMATICS (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)
Proteochemometrics mapping of the interaction space for retroviral proteases and their substrates
Aleksejs Kontijevskis et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2009)
QSAR models for 2-amino-6-arylsulfonylbenzonitriles and congeners HIV-1 reverse transcriptase inhibitors based on linear and nonlinear regression methods
Rongjing Hu et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2009)
Proteochemometric Modeling of Drug Resistance over the Mutational Space for Multiple HIV Protease Variants and Multiple Protease Inhibitors
Maris Lapins et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
Interpretable Numerical Descriptors of Amino Acid Space
Alexander G. Georgiev
JOURNAL OF COMPUTATIONAL BIOLOGY (2009)
PubChem: a public information system for analyzing bioactivities of small molecules
Yanli Wang et al.
NUCLEIC ACIDS RESEARCH (2009)
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)
Proteochemometric modeling of the inhibition complexes of matrix metalloproteinases with N-hydroxy-2-[(phenylsulfonyl)amino]acetamide derivatives using topological autocorrelation interaction matrix and model ensemble averaging
Michael Fernandez et al.
CHEMICAL BIOLOGY & DRUG DESIGN (2008)
Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit
Noel M. O'Boyle et al.
CHEMISTRY CENTRAL JOURNAL (2008)
Generalized proteochemometric model of multiple cytochrome P450 enzymes and their inhibitors
Aleksejs Kontijevskis et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2008)
Interaction Model Based on Local Protein Substructures Generalizes to the Entire Structural Enzyme-Ligand Space
Helena Stroembergsson et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2008)
Comparison of descriptor spaces for chemical compound retrieval and classification
Nikil Wale et al.
KNOWLEDGE AND INFORMATION SYSTEMS (2008)
Proteochemometric analysis of small cyclic peptides' interaction with wild-type and chimeric melanocortin receptors
Aleksejs Kontijevskis et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2007)
Proteochemometric modelling of antibody-antigen interactions using SPOT synthesised peptide arrays
Ilona Mandrika et al.
PROTEIN ENGINEERING DESIGN & SELECTION (2007)
Factor analysis scale of generalized amino acid information as the source of a new set of descriptors for elucidating the structure and activity relationships of cationic antimicrobial peptides
Guizhao Liang et al.
QSAR & COMBINATORIAL SCIENCE (2007)
Proteochemometric modeling reveals the interaction site for Trp9 modified α-MSH peptides in melanocortin receptors
Maris Lapinsh et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2007)
Shape variation in protein binding pockets and their ligands
Abdullah Kahraman et al.
JOURNAL OF MOLECULAR BIOLOGY (2007)
T-scale as a novel vector of topological descriptors for amino acids and its application in QSARs of peptides
Feifei Tian et al.
JOURNAL OF MOLECULAR STRUCTURE (2007)
Chemogenomic approaches to rational drug design
D. Rognan
BRITISH JOURNAL OF PHARMACOLOGY (2007)
Generalized modeling of enzyme-ligand interactions using proteochemometrics and local protein substructures
Helena Strombergsson et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2006)
QSAR - How good is it in practice? Comparison of descriptor sets on an unbiased cross section of corporate data sets
Peter Gedeck et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (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)
Rough set-based proteochemometrics modeling of G-protein-coupled receptor-ligand interactions
H Strömbergsson et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2006)
Prediction of indirect interactions in proteins
P Prusis et al.
BMC BIOINFORMATICS (2006)
Improved approach for proteochemometrics modeling:: application to organic compound -: amine G protein-coupled receptor interactions
M Lapinsh et al.
BIOINFORMATICS (2005)
Unbiased descriptor and parameter selection confirms the potential of proteochemometric modelling
E Freyhult et al.
BMC BIOINFORMATICS (2005)
Proteochemometric mapping of the interaction of organic compounds with melanocortin receptor subtypes
M Lapinsh et al.
MOLECULAR PHARMACOLOGY (2005)
A new set of amino acid descriptors and its application in peptide QSARs
H Mei et al.
BIOPOLYMERS (2005)
Similarity searching of chemical databases using atom environment descriptors (MOLPRINT 2D): Evaluation of performance
A Bender et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)
Molecular similarity: a key technique in molecular informatics
A Bender et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2004)
QSAR and proteo-chemometric analysis of the interaction of a series of organic compounds with melanocortin receptor subtypes
M Lapinsh et al.
JOURNAL OF MEDICINAL CHEMISTRY (2003)
Assessing model fit by cross-validation
DM Hawkins et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2003)
Proteochemometrics modeling of the interaction of amine G-protein coupled receptors with a diverse set of ligands
M Lapinsh et al.
MOLECULAR PHARMACOLOGY (2002)
Development of proteo-chemometrics: a novel technology for the analysis of drug-receptor interactions
M Lapinsh et al.
BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS (2001)
PLS modeling of chimeric MS04/MSH-peptide and MC1/MC3-receptor interactions reveals a novel method for the analysis of ligand-receptor interactions
P Prusis et al.
BIOCHIMICA ET BIOPHYSICA ACTA-PROTEIN STRUCTURE AND MOLECULAR ENZYMOLOGY (2001)
Computational studies on HIV-1 protease inhibitors: Influence of calculated inhibitor-enzyme binding affinities on the statistical quality of 3D-QSAR CoMFA models
PRN Jayatilleke et al.
JOURNAL OF MEDICINAL CHEMISTRY (2000)