The Role of AI in Drug Discovery: Challenges, Opportunities, and Strategies

Legal and Ethical Consideration in Artificial Intelligence in Healthcare: Who Takes Responsibility?

(2022) Nithesh Naik et al.   Frontiers in Surgery

AlphaFold, Artificial Intelligence (AI), and Allostery

(2022) Ruth Nussinov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Machine learning-based quantitative prediction of drug exposure in drug-drug interactions using drug label information

(2022) Ha Young Jang et al.   npj Digital Medicine

Advancing health care via artificial intelligence: From concept to clinic

(2022) Grandhi Sandeep Ganesh et al.   EUROPEAN JOURNAL OF PHARMACOLOGY

De novo design of new chemical entities for SARS-CoV-2 using artificial intelligence

(2021) Navneet Bung et al.   Future Medicinal Chemistry

Predicting Potential SARS-COV-2 Drugs—In Depth Drug Database Screening Using Deep Neural Network Framework SSnet, Classical Virtual Screening and Docking

(2021) Nischal Karki et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Machine learning directed drug formulation development

(2021) Pauric Bannigan et al.   ADVANCED DRUG DELIVERY REVIEWS

Artificial intelligence to deep learning: machine intelligence approach for drug discovery

(2021) Rohan Gupta et al.   MOLECULAR DIVERSITY

Artificial intelligence-based computational framework for drug-target prioritization and inference of novel repositionable drugs for Alzheimer’s disease

(2021) Shingo Tsuji et al.   Alzheimers Research & Therapy

Machine learning models for predicting the activity of AChE and BACE1 dual inhibitors for the treatment of Alzheimer’s disease

(2021) G. Dhamodharan et al.   MOLECULAR DIVERSITY

Prediction of drug efficacy from transcriptional profiles with deep learning

(2021) Jie Zhu et al.   NATURE BIOTECHNOLOGY

Deep Learning for Drug Discovery: A Study of Identifying High Efficacy Drug Compounds Using a Cascade Transfer Learning Approach

(2021) Dylan Zhuang et al.   Applied Sciences-Basel

Accelerating antibiotic discovery through artificial intelligence

(2021) Marcelo C. R. Melo et al.   Communications Biology

Explainable artificial intelligence: a comprehensive review

(2021) Dang Minh et al.   ARTIFICIAL INTELLIGENCE REVIEW

Application of Deep Neural Network Models in Drug Discovery Programs

(2021) Christoph Grebner et al.   ChemMedChem

Application advances of deep learning methods for de novo drug design and molecular dynamics simulation

(2021) Qifeng Bai et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Powerful antibiotics discovered using AI

(2020) Jo Marchant   NATURE

Artificial intelligence in drug discovery and development

(2020) Debleena Paul et al.   DRUG DISCOVERY TODAY

Artificial intelligence and machine learning‐aided drug discovery in central nervous system diseases: State‐of‐the‐arts and future directions

(2020) Sezen Vatansever et al.   MEDICINAL RESEARCH REVIEWS

eToxPred: a machine learning-based approach to estimate the toxicity of drug candidates

(2019) Limeng Pu et al.   BMC Pharmacology & Toxicology

Predicting Drug-Target Interaction Network Using Deep Learning Model

(2019) Jiaying You et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Applications of machine learning in drug discovery and development

(2019) Jessica Vamathevan et al.   NATURE REVIEWS DRUG DISCOVERY

Artificial intelligence facilitates drug design in the big data era

(2019) Liangliang Wang et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Explainable Artificial Intelligence (XAI): Concepts, taxonomies, opportunities and challenges toward responsible AI

(2019) Alejandro Barredo Arrieta et al.   Information Fusion

How artificial intelligence is changing drug discovery

(2018) Nic Fleming   NATURE

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

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

Machine Learning for Drug-Target Interaction Prediction

(2018) Ruolan Chen et al.   MOLECULES

Artificial intelligence in drug development: present status and future prospects

(2018) Kit-Kay Mak et al.   DRUG DISCOVERY TODAY

Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space

(2015) Katja Hansen et al.   Journal of Physical Chemistry Letters

Deep Learning in Drug Discovery

(2015) Erik Gawehn et al.   Molecular Informatics