Integrated Multi-Class Classification and Prediction of GPCR Allosteric Modulators by Machine Learning Intelligence

Generative chemistry: drug discovery with deep learning generative models

(2021) Yuemin Bian et al.   JOURNAL OF MOLECULAR MODELING

Improved protein structure prediction using potentials from deep learning

(2020) Andrew W. Senior et al.   NATURE

Impact of GPCR Structures on Drug Discovery

(2020) Miles Congreve et al.   CELL

Machine Learning to Identify Flexibility Signatures of Class A GPCR Inhibition

(2020) Joseph Bemister-Buffington et al.   Biomolecules

The emerging roles of artificial intelligence in cancer drug development and precision therapy

(2020) Guosheng Liang et al.   BIOMEDICINE & PHARMACOTHERAPY

Covalent allosteric modulation: an emerging strategy for GPCRs drug discovery

(2020) Yuemin Bian et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Deep Learning-Based Imbalanced Data Classification for Drug Discovery

(2020) Selçuk Korkmaz   Journal of Chemical Information and Modeling

Machine learning and AI-based approaches for bioactive ligand discovery and GPCR-ligand recognition

(2020) Sebastian Raschka et al.   METHODS

Structure-Based Virtual Screening Accelerates GPCR Drug Discovery

(2020) Lei Liu et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Comparative study between deep learning and QSAR classifications for TNBC inhibitors and novel GPCR agonist discovery

(2020) Lun K. Tsou et al.   Scientific Reports

AlphaFold at CASP13

(2019) Mohammed AlQuraishi   BIOINFORMATICS

Prediction of Orthosteric and Allosteric Regulations on Cannabinoid Receptors Using Supervised Machine Learning Classifiers

(2019) Yuemin Bian et al.   MOLECULAR PHARMACEUTICS

Deep Convolutional Generative Adversarial Network (dcGAN) Models for Screening and Design of Small Molecules Targeting Cannabinoid Receptors

(2019) Yuemin Bian et al.   MOLECULAR PHARMACEUTICS

The current state of GPCR-based drug discovery to treat metabolic disease

(2018) Kyle W Sloop et al.   BRITISH JOURNAL OF PHARMACOLOGY

Trends in GPCR drug discovery: new agents, targets and indications

(2017) Alexander S. Hauser et al.   NATURE REVIEWS DRUG DISCOVERY

Pepcan-12 (RVD-hemopressin) is a CB2 receptor positive allosteric modulator constitutively secreted by adrenals and in liver upon tissue damage

(2017) Vanessa Petrucci et al.   Scientific Reports

Practical Strategies and Concepts in GPCR Allosteric Modulator Discovery: Recent Advances with Metabotropic Glutamate Receptors

(2016) Craig W. Lindsley et al.   CHEMICAL REVIEWS

Logistic Regression

(2016) Juliana Tolles et al.   JAMA-JOURNAL OF THE AMERICAN MEDICAL ASSOCIATION

De Novo Design at the Edge of Chaos

(2016) Petra Schneider et al.   JOURNAL OF MEDICINAL CHEMISTRY

Computational Advances for the Development of Allosteric Modulators and Bitopic Ligands in G Protein-Coupled Receptors

(2015) Zhiwei Feng et al.   AAPS Journal

Cannabidiol is a negative allosteric modulator of the cannabinoid CB1 receptor

(2015) R B Laprairie et al.   BRITISH JOURNAL OF PHARMACOLOGY

ASD v3.0: unraveling allosteric regulation with structural mechanisms and biological networks

(2015) Qiancheng Shen et al.   NUCLEIC ACIDS RESEARCH

Opportunities and challenges in the discovery of allosteric modulators of GPCRs for treating CNS disorders

(2014) P. Jeffrey Conn et al.   NATURE REVIEWS DRUG DISCOVERY

LiCABEDS II. Modeling of Ligand Selectivity for G-Protein-Coupled Cannabinoid Receptors

(2013) Chao Ma et al.   Journal of Chemical Information and Modeling

Development of allosteric modulators of GPCRs for treatment of CNS disorders

(2013) Hilary Highfield Nickols et al.   NEUROBIOLOGY OF DISEASE

Tools for GPCR drug discovery

(2012) Ru Zhang et al.   ACTA PHARMACOLOGICA SINICA

Ligand Classifier of Adaptively Boosting Ensemble Decision Stumps (LiCABEDS) and Its Application on Modeling Ligand Functionality for 5HT-Subtype GPCR Families

(2011) Chao Ma et al.   Journal of Chemical Information and Modeling

Clustered-Hybrid Multilayer Perceptron network for pattern recognition application

(2010) Nor Ashidi Mat Isa et al.   APPLIED SOFT COMPUTING

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Virtual High Throughput Screening Using Combined Random Forest and Flexible Docking

(2009) Dariusz Plewczynski et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Fine-tuning of GPCR activity by receptor-interacting proteins

(2009) Stefanie L. Ritter et al.   NATURE REVIEWS MOLECULAR CELL BIOLOGY

G-Protein-Coupled Receptors: From Classical Modes of Modulation to Allosteric Mechanisms

(2008) Thomas M. Bridges et al.   ACS Chemical Biology

Protein-ligand interaction prediction: an improved chemogenomics approach

(2008) Laurent Jacob et al.   BIOINFORMATICS

Identification of Novel Cannabinoid CB1 Receptor Antagonists by Using Virtual Screening with a Pharmacophore Model

(2008) Hongwu Wang et al.   JOURNAL OF MEDICINAL CHEMISTRY