CIRCE: Web-Based Platform for the Prediction of Cannabinoid Receptor Ligands Using Explainable Machine Learning

Explaining Accurate Predictions of Multitarget Compounds with Machine Learning Models Derived for Individual Targets

(2023) Alec Lamens et al.   MOLECULES

Exploring the 1,3-benzoxazine chemotype for cannabinoid receptor 2 as a promising anti-cancer therapeutic

(2023) Nicola Gambacorta et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Synthesis, Biological Evaluation, and Molecular Modeling Studies of 3,4-Diarylpyrazoline Series of Compounds as Potent, Nonbrain Penetrant Antagonists of Cannabinoid-1 (CB1R) Receptor with Reduced Lipophilicity

(2022) Malliga R. Iyer et al.   JOURNAL OF MEDICINAL CHEMISTRY

PLATO: A Predictive Drug Discovery Web Platform for Efficient Target Fishing and Bioactivity Profiling of Small Molecules

(2022) Fulvio Ciriaco et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Introducing a Chemically Intuitive Core-Substituent Fingerprint Designed to Explore Structural Requirements for Effective Similarity Searching and Machine Learning

(2022) Tiago Janela et al.   MOLECULES

Differentiating Inhibitors of Closely Related Protein Kinases with Single- or Multi-Target Activity via Explainable Machine Learning and Feature Analysis

(2022) Christian Feldmann et al.   Biomolecules

Elucidation of partial activation of cannabinoid receptor type 2 and identification of potential partial agonists: Molecular dynamics simulation and structure-based virtual screening

(2022) Abdullahi Ibrahim Uba et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Explainable machine learning for medicinal chemistry: exploring multi-target compounds

(2022) Jürgen Bajorath   Future Medicinal Chemistry

Recent Advances on Type-2 Cannabinoid (CB2) Receptor Agonists and Their Therapeutic Potential

(2022) Valeria Gasperi et al.   CURRENT MEDICINAL CHEMISTRY

Calculation of exact Shapley values for support vector machines with Tanimoto kernel enables model interpretation

(2022) Christian Feldmann et al.   iScience

Reliable prediction of cannabinoid receptor 2 ligand by machine learning based on combined fingerprints

(2022) Hao Zhou et al.   COMPUTERS IN BIOLOGY AND MEDICINE

TIRESIA: An eXplainable Artificial Intelligence Platform for Predicting Developmental Toxicity

(2022) Maria Vittoria Togo et al.   Journal of Chemical Information and Modeling

Venn diagrams in bioinformatics

(2021) Anqiang Jia et al.   BRIEFINGS IN BIOINFORMATICS

Synthesis, Molecular Pharmacology, and Structure–Activity Relationships of 3-(Indanoyl)indoles as Selective Cannabinoid Type 2 Receptor Antagonists

(2021) Harvey F. Fulo et al.   JOURNAL OF MEDICINAL CHEMISTRY

Cannabinoids pharmacological effects are beyond the palliative effects: CB2 cannabinoid receptor agonist induced cytotoxicity and apoptosis in human colorectal cancer cells (HT-29)

(2021) Aylar Alenabi et al.   MOLECULAR AND CELLULAR BIOCHEMISTRY

Machine Learning in Drug Discovery: A Review

(2021) Suresh Dara et al.   ARTIFICIAL INTELLIGENCE REVIEW

Structured data sets of compounds with multi-target and corresponding single-target activity from biological assays

(2021) Christian Feldmann et al.   Future Science OA

Virtual screening using docking and molecular dynamics of cannabinoid analogs against CB1 and CB2 receptors

(2021) Antistio Aviz-Amador et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Quantitative Polypharmacology Profiling Based on a Multifingerprint Similarity Predictive Approach

(2021) Fulvio Ciriaco et al.   Journal of Chemical Information and Modeling

Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictions

(2020) Raquel Rodríguez-Pérez et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Virtual Screening of C. Sativa Constituents for the Identification of Selective Ligands for Cannabinoid Receptor 2

(2020) Mikołaj Mizera et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Cannabinoid Receptors: An Update on Cell Signaling, Pathophysiological Roles and Therapeutic Opportunities in Neurological, Cardiovascular, and Inflammatory Diseases

(2020) Dhanush Haspula et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Crystal Structure of the Human Cannabinoid Receptor CB2

(2019) Xiaoting Li et al.   CELL

Accelerating Drug Discovery by Early Protein Drug Target Prediction Based on a Multi-Fingerprint Similarity Search †

(2019) Michele Montaruli et al.   MOLECULES

Cannabinoid Receptor 1 Blockade Attenuates Obesity and Adipose Tissue Type 1 Inflammation Through miR-30e-5p Regulation of Delta-Like-4 in Macrophages and Consequently Downregulation of Th1 Cells

(2019) Kathryn Miranda et al.   Frontiers in Immunology

Prediction and Experimental Confirmation of Novel Peripheral Cannabinoid-1 Receptor Antagonists

(2019) Shayma El-Atawneh et al.   Journal of Chemical Information and Modeling

Machine learning for target discovery in drug development

(2019) Tiago Rodrigues et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Role of Cannabinoids in Obesity

(2018) Francesca Rossi et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

A New Approach for Drug Target and Bioactivity Prediction: The Multifingerprint Similarity Search Algorithm (MuSSeL)

(2018) Domenico Alberga et al.   Journal of Chemical Information and Modeling

ChEMBL: towards direct deposition of bioassay data

(2018) David Mendez et al.   NUCLEIC ACIDS RESEARCH

Comparison of Deep Learning With Multiple Machine Learning Methods and Metrics Using Diverse Drug Discovery Data Sets

(2017) Alexandru Korotcov et al.   MOLECULAR PHARMACEUTICS

Analysis of natural product regulation of cannabinoid receptors in the treatment of human disease

(2017) S. Badal et al.   PHARMACOLOGY & THERAPEUTICS

Cannabinoid Receptor 2 Signaling in Neurodegenerative Disorders: From Pathogenesis to a Promising Therapeutic Target

(2017) Tommaso Cassano et al.   Frontiers in Neuroscience

Targeting the endocannabinoid/CB1 receptor system for treating obesity in Prader–Willi syndrome

(2016) Ibrahim Knani et al.   Molecular Metabolism

Machine-learning approaches in drug discovery: methods and applications

(2015) Antonio Lavecchia   DRUG DISCOVERY TODAY

Activity cliffs in drug discovery: Dr Jekyll or Mr Hyde?

(2014) Maykel Cruz-Monteagudo et al.   DRUG DISCOVERY TODAY

Rimonabant: an antagonist drug of the endocannabinoid system for the treatment of obesity

(2014) Carlos E. Leite et al.   Pharmacological Reports

JSME: a free molecule editor in JavaScript

(2013) Bruno Bienfait et al.   Journal of Cheminformatics

The endocannabinoid system: an overview

(2012) Natalia Battista et al.   Frontiers in Behavioral Neuroscience

Beyond THC: The New Generation of Cannabinoid Designer Drugs

(2011) Liana Fattore et al.   Frontiers in Behavioral Neuroscience

Cannabinoids reduce ErbB2-driven breast cancer progression through Akt inhibition

(2010) María M Caffarel et al.   Molecular Cancer