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QSAR without borders

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Structure-Based Identification of OATP1B1/3 Inhibitors

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Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets

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Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects

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MDeePred: novel multi-channel protein featurization for deep learning-based binding affinity prediction in drug discovery

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Classification of G‐protein coupled receptors by alignment‐independent extraction of principal chemical properties of primary amino acid sequences

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

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Proteochemometrics Modeling of the Interaction of Amine G-Protein Coupled Receptors with a Diverse Set of Ligands

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Development and Validation of a Novel Protein−Ligand Fingerprint To Mine Chemogenomic Space: Application to G Protein-Coupled Receptors and Their Ligands

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Computational toxicology: an overview of the sources of data and of modelling methods

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Exploring the epigenetic drug discovery landscape

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Improved approach for proteochemometrics modeling: application to organic compound—amine G protein-coupled receptor interactions

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Proteochemometric modeling of HIV protease susceptibility

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Computationally predicting binding affinity in protein–ligand complexes: free energy-based simulations and machine learning-based scoring functions

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Peptide studies by means of principal properties of amino acids derived from MIF descriptors

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EpiTOP—a proteochemometric tool for MHC class II binding prediction

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Large-Scale G Protein-Coupled Olfactory Receptor–Ligand Pairing

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Binding Affinity Prediction with Property-Encoded Shape Distribution Signatures

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Current computational methods for predicting protein interactions of natural products

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Unprecedently Large-Scale Kinase Inhibitor Set Enabling the Accurate Prediction of Compound–Kinase Activities: A Way toward Selective Promiscuity by Design?

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Which Compound to Select in Lead Optimization? Prospectively Validated Proteochemometric Models Guide Preclinical Development

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Proteochemometrics analysis of substrate interactions with dengue virus NS3 proteases

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Proteochemometrics – recent developments in bioactivity and selectivity modeling

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Identifying Novel Adenosine Receptor Ligands by Simultaneous Proteochemometric Modeling of Rat and Human Bioactivity Data

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Molecular Modeling of Drug–Transporter Interactions—An International Transporter Consortium Perspective

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Current advances in ligand‐based target prediction

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Chagas Disease: Perspectives on the Past and Present and Challenges in Drug Discovery

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A Unified Proteochemometric Model for Prediction of Inhibition of Cytochrome P450 Isoforms

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Emerging Promise of Computational Techniques in Anti-Cancer Research: At a Glance

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Prediction of indirect interactions in proteins

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An improved approach for predicting drug–target interaction: proteochemometrics to molecular docking

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Generalized modeling of enzyme–ligand interactions using proteochemometrics and local protein substructures

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Unbiased descriptor and parameter selection confirms the potential of proteochemometric modelling

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Proteochemometric Mapping of the Interaction of Organic Compounds with Melanocortin Receptor Subtypes

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Predictive in silico Off-Target Profiling in Drug Discovery

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Computer-aided drug design: from discovery of novel pharmaceutical agents to systems pharmacology

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Interaction Model Based on Local Protein Substructures Generalizes to the Entire Structural Enzyme-Ligand Space

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Rough set‐based proteochemometrics modeling of G‐protein‐coupled receptor‐ligand interactions

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Peptide binding to the HLA-DRB1 supertype: A proteochemometrics analysis

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Proteochemometric Recognition of Stable Kinase Inhibition Complexes Using Topological Autocorrelation and Support Vector Machines

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Computational chemogenomics: Is it more than inductive transfer?

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Multi-view self-attention for interpretable drug–target interaction prediction

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

Junaid, M., Lapins, M., Eklund, M., Spjuth, O., & Wikberg, J. E. S. (2010) · PLoS ONE · doi:10.1371/journal.pone.0014353 · Cited by 31 · see citing works

Global Free Energy Scoring Functions Based on Distance-Dependent Atom-Type Pair Descriptors

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Proteo-chemometrics analysis of MSH peptide binding to melanocortin receptors

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Structural Modeling Extends QSAR Analysis of Antibody-Lysozyme Interactions to 3D-QSAR

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Probing Receptor Structure/Function with Chimeric G-Protein-Coupled Receptors

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Computer-Aided Drug Design: from Discovery of Novel Pharmaceutical Agents to Systems Pharmacology

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Personalized cancer immunotherapy using Systems Medicine approaches

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Application of fourier transform and proteochemometrics principles to protein engineering

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Chemogenomics Approaches for Receptor Deorphanization and Extensions of the Chemogenomics Concept to Phenotypic Space

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Proteo-chemometrics interaction fingerprints of protein–ligand complexes predict binding affinity

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Current methods for the prediction of T‐cell epitopes

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Study on human GPCR–inhibitor interactions by proteochemometric modeling

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Third-Kind Encounters in Biomedicine: Immunology Meets Mathematics and Informatics to Become Quantitative and Predictive

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Identification of Allosteric Modulators of Metabotropic Glutamate 7 Receptor Using Proteochemometric Modeling

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Advances in Computational Prediction of Regioselective and Isoform‐Specific Drug Metabolism Catalyzed by CYP450s.

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HyperPCM: Robust Task-Conditioned Modeling of Drug–Target Interactions

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Melanocortin Receptors: Ligands and Proteochemometrics Modeling

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Proteochemometric modelling of antibody-antigen interactions using SPOT synthesised peptide arrays

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Quantitative Characterization of the Interaction Space of the Mammalian Carbonic Anhydrase Isoforms I, II , VII , IX , XII , and XIV and their Inhibitors, Using the Proteochemometric Approach

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Proteochemometric modeling reveals the interaction site for Trp9 modified α‐MSH peptides in melanocortin receptors

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Computational approaches for identifying potential inhibitors on targeting protein interactions in drug discovery

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Proteochemometrics-Based Prediction of Peptide Binding to HLA-DP Proteins

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HPLC coupled with quadrupole time of flight tandem mass spectrometry for analysis of glycosylated components from the fresh flowers of two congeneric species: Robinia hispida L. and Robinia pseudoacacia L

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Molecular Chemometrics

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Towards Proteome–Wide Interaction Models Using the Proteochemometrics Approach

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Proteochemometric Modeling of the Interaction Space of Carbonic Anhydrase and its Inhibitors: An Assessment of Structure‐based and Sequence‐based Descriptors

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Prediction of Promiscuous Epitopes in the E6 Protein of Three High Risk Human Papilloma Viruses: A Computational Approach

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Proteochemometric Modeling for Drug Repositioning

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Proteochemometric model for predicting the inhibition of penicillin-binding proteins

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Chemoinformatics Taking Biology into Account: Proteochemometrics

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Selective Silencing of Disease-Associated B Lymphocytes from Hashimoto’s Thyroiditis Patients by Chimeric Protein Molecules

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Extending proteochemometric modeling for unraveling the sorption behavior of compound–soil interaction

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Probing the origin of dihydrofolate reductase inhibition via proteochemometric modeling

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Proteochemometric Mapping of the Interaction of Organic Compounds with Melanocortin Receptor Subtypes

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Identifying Novel Adenosine Receptor Ligands by Simultaneous Proteochemometric Modeling of Rat and Human Bioactivity Data

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QSAR and Proteo-chemometric Analysis of the Interaction of a Series of Organic Compounds with Melanocortin Receptor Subtypes

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