Artificial intelligence for prediction of biological activities and generation of molecular hits using stereochemical information

Multimodal data fusion for supervised learning-based identification of USP7 inhibitors: a systematic comparison

(2023) Wen-feng Shen et al.   Journal of Cheminformatics

Highlights in USP7 inhibitors for cancer treatment

(2022) Rita I. Oliveira et al.   Frontiers in Chemistry

Generative chemistry: drug discovery with deep learning generative models

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

Diversity oriented Deep Reinforcement Learning for targeted molecule generation

(2021) Tiago Pereira et al.   Journal of Cheminformatics

Advances in the Development Ubiquitin-Specific Peptidase (USP) Inhibitors

(2021) Shiyao Chen et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Estimated Research and Development Investment Needed to Bring a New Medicine to Market, 2009-2018

(2020) Olivier J. Wouters et al.   JAMA-JOURNAL OF THE AMERICAN MEDICAL ASSOCIATION

De novo generation of hit-like molecules from gene expression signatures using artificial intelligence

(2020) Oscar Méndez-Lucio et al.   Nature Communications

AutoGrow4: an open-source genetic algorithm for de novo drug design and lead optimization

(2020) Jacob O. Spiegel et al.   Journal of Cheminformatics

Discovering Anti-Cancer Drugs via Computational Methods

(2020) Wenqiang Cui et al.   Frontiers in Pharmacology

GuacaMol: Benchmarking Models for de Novo Molecular Design

(2019) Nathan Brown et al.   Journal of Chemical Information and Modeling

USP7: Novel Drug Target in Cancer Therapy

(2019) Zhiru Wang et al.   Frontiers in Pharmacology

Chemical Intuition in Drug Design and Discovery

(2019) Julia Galvez B. Pedreira et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Deep Reinforcement Learning for Multiparameter Optimization in de novo Drug Design

(2019) Niclas Ståhl et al.   Journal of Chemical Information and Modeling

What Contributes to Serotonin–Norepinephrine Reuptake Inhibitors’ Dual-Targeting Mechanism? The Key Role of Transmembrane Domain 6 in Human Serotonin and Norepinephrine Transporters Revealed by Molecular Dynamics Simulation

(2018) Weiwei Xue et al.   ACS Chemical Neuroscience

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

(2018) Rafael Gómez-Bombarelli et al.   ACS Central Science

Entangled Conditional Adversarial Autoencoder for de Novo Drug Discovery

(2018) Daniil Polykovskiy et al.   MOLECULAR PHARMACEUTICS

Inhibition of Ubiquitin-Specific Proteases as a Novel Anticancer Therapeutic Strategy

(2018) Tao Yuan et al.   Frontiers in Pharmacology

Deep reinforcement learning for de novo drug design

(2018) Mariya Popova et al.   Science Advances

Molecular Docking: Challenges, Advances and Its Use in Drug Discovery Perspective

(2018) Surovi Saikia et al.   CURRENT DRUG TARGETS

Best Practices of Computer-Aided Drug Discovery: Lessons Learned from the Development of a Preclinical Candidate for Prostate Cancer with a New Mechanism of Action

(2017) Fuqiang Ban et al.   Journal of Chemical Information and Modeling

Chemical Approaches to Intervening in Ubiquitin Specific Protease 7 (USP7) Function for Oncology and Immune Oncology Therapies

(2017) Jian Wu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

(2017) Marwin H. S. Segler et al.   ACS Central Science

Extended-Connectivity Fingerprints

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

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

(2009) Peter Ertl et al.   Journal of Cheminformatics