The method predicting interaction between protein targets and small-molecular ligands with the wide applicability domain

Role of C1QBP/p32 and its therapeutic potential in breast carcinoma and other cancers

(2021) Ken Matsumoto et al.   CURRENT MEDICINAL CHEMISTRY

Drug Repurposing for Hyperlipidemia Associated Disorders: An Integrative Network Biology and Machine Learning Approach

(2021) Sneha Rai et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Application of Machine Learning Techniques for Drug Discovery

(2021) Walter Filgueira de Azevedo   CURRENT MEDICINAL CHEMISTRY

A Review on Applications of Computational Methods in Drug Screening and Design

(2020) Xiaoqian Lin et al.   MOLECULES

Multi-channel PINN: investigating scalable and transferable neural networks for drug discovery

(2019) Munhwan Lee et al.   Journal of Cheminformatics

Recent Design and Structure-Activity Relationship Studies on Modifications of DHFR Inhibitors as Anticancer Agents

(2019) Agnieszka Wróbel et al.   CURRENT MEDICINAL CHEMISTRY

Novel Consensus Architecture To Improve Performance of Large-Scale Multitask Deep Learning QSAR Models

(2019) Alexey V. Zakharov et al.   Journal of Chemical Information and Modeling

Prediction of Protein–Ligand Interaction Based on the Positional Similarity Scores Derived from Amino Acid Sequences

(2019) Dmitry Karasev et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

OUP accepted manuscript

(2018)   BIOINFORMATICS

OUP accepted manuscript

(2018)   BRIEFINGS IN BIOINFORMATICS

Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition

(2018) Sabrina Jaeger et al.   Journal of Chemical Information and Modeling

Finding the molecular scaffold of nuclear receptor inhibitors through high-throughput screening based on proteochemometric modelling

(2018) Tianyi Qiu et al.   Journal of Cheminformatics

PASS-based approach to predict HIV-1 reverse transcriptase resistance

(2017) Olga Tarasova et al.   Journal of Bioinformatics and Computational Biology

The recent progress in proteochemometric modelling: focusing on target descriptors, cross-term descriptors and application scope

(2016) Tianyi Qiu et al.   BRIEFINGS IN BIOINFORMATICS

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

(2016) Piar Ali Shar et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

PASS Targets: Ligand-based multi-target computational system based on a public data and naïve Bayes approach

(2015) P.V. Pogodin et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling

(2015) Isidro Cortes-Ciriano et al.   Journal of Cheminformatics

Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules

(2015) Shardul Paricharak et al.   Journal of Cheminformatics

Prediction of the Biological Activity Spectra of Organic Compounds Using the Pass Online Web Resource

(2014) D. A. Filimonov et al.   Chemistry of Heterocyclic Compounds

Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features

(2014) Qurrat U. Ain et al.   Integrative Biology

Merits of random forests emerge in evaluation of chemometric classifiers by external validation

(2013) I.M. Scott et al.   ANALYTICA CHIMICA ACTA

The HIVdb System for HIV-1 Genotypic Resistance Interpretation

(2012) Michele W. Tang et al.   INTERVIROLOGY

Kinome-wide interaction modelling using alignment-based and alignment-independent approaches for kinase description and linear and non-linear data analysis techniques

(2010) Maris Lapins et al.   BMC BIOINFORMATICS

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

(2010) Michael Fernandez et al.   Journal of Chemical Information and Modeling

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

(2008) Y. Yamanishi et al.   BIOINFORMATICS