Artificial intelligence: Machine learning approach for screening large database and drug discovery

DRAVP: A Comprehensive Database of Antiviral Peptides and Proteins

(2023) Yanchao Liu et al.   Viruses-Basel

Hybrid Deep Learning (hDL)-Based Brain-Computer Interface (BCI) Systems: A Systematic Review

(2021) Nibras Abo Alzahab et al.   Brain Sciences

Myths and facts about artificial intelligence: why machine- and deep-learning will not replace interventional radiologists

(2020) Filippo Pesapane et al.   MEDICAL ONCOLOGY

An open-source drug discovery platform enables ultra-large virtual screens

(2020) Christoph Gorgulla et al.   NATURE

Computational investigation of potential inhibitors of novel coronavirus 2019 through structure-based virtual screening, molecular dynamics and density functional theory studies

(2020) Shashank Shekhar Mishra et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Theoretical issues in deep networks

(2020) Tomaso Poggio et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Machine learning on drug-specific data to predict small molecule teratogenicity

(2020) Anup P. Challa et al.   REPRODUCTIVE TOXICOLOGY

Artificial intelligence in drug discovery and development

(2020) Debleena Paul et al.   DRUG DISCOVERY TODAY

Natural Products in the “Marketplace”: Interfacing Synthesis and Biology

(2019) Benjamin J. Huffman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Applications of machine learning in drug discovery and development

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

Gypsum-DL: an open-source program for preparing small-molecule libraries for structure-based virtual screening

(2019) Patrick J. Ropp et al.   Journal of Cheminformatics

Accurate prediction of potential druggable proteins based on genetic algorithm and Bagging-SVM ensemble classifier

(2019) Jianying Lin et al.   ARTIFICIAL INTELLIGENCE IN MEDICINE

Comprehensive evaluation of deep learning architectures for prediction of DNA/RNA sequence binding specificities

(2019) Ameni Trabelsi et al.   BIOINFORMATICS

Decision-Making based on Big Data Analytics for People Management in Healthcare Organizations

(2019) Maria José Sousa et al.   JOURNAL OF MEDICAL SYSTEMS

Towards High-Throughput Chemobehavioural Phenomics in Neuropsychiatric Drug Discovery

(2019) Jason Henry et al.   Marine Drugs

Advancing Drug Discovery via Artificial Intelligence

(2019) H.C. Stephen Chan et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

The impact of artificial intelligence in medicine on the future role of the physician

(2019) Abhimanyu S. Ahuja   PeerJ

Exploring the Potentiality of Natural Products from Essential Oils as Inhibitors of Odorant-Binding Proteins: A Structure- and Ligand-Based Virtual Screening Approach To Find Novel Mosquito Repellents

(2019) Kauȇ Santana da Costa et al.   ACS Omega

MethylMix 2.0: an R package for identifying DNA methylation genes

(2018) Pierre-Louis Cedoz et al.   BIOINFORMATICS

Improving small molecule virtual screening strategies for the next generation of therapeutics

(2018) Bentley M Wingert et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Present drug-likeness filters in medicinal chemistry during the hit and lead optimization process: how far can they be simplified?

(2018) Serge Mignani et al.   DRUG DISCOVERY TODAY

The hitchhiker’s guide to the chemical-biological galaxy

(2018) Giulia Opassi et al.   DRUG DISCOVERY TODAY

A Deep Learning Method to Automatically Identify Reports of Scientifically Rigorous Clinical Research from the Biomedical Literature: Comparative Analytic Study

(2018) Guilherme Del Fiol et al.   JOURNAL OF MEDICAL INTERNET RESEARCH

Impact of Dynamically Exposed Polarity on Permeability and Solubility of Chameleonic Drugs Beyond the Rule of 5

(2018) Matteo Rossi Sebastiano et al.   JOURNAL OF MEDICINAL CHEMISTRY

Machine-Learning-Based Prediction of Cell-Penetrating Peptides and Their Uptake Efficiency with Improved Accuracy

(2018) Balachandran Manavalan et al.   JOURNAL OF PROTEOME RESEARCH

Identification of a Novel Protein Arginine Methyltransferase 5 Inhibitor in Non-small Cell Lung Cancer by Structure-Based Virtual Screening

(2018) Qianqian Wang et al.   Frontiers in Pharmacology

Molecular Networking-Based Metabolome and Bioactivity Analyses of Marine-Adapted Fungi Co-cultivated With Phytopathogens

(2018) Ernest Oppong-Danquah et al.   Frontiers in Microbiology

Artificial intelligence in drug development: present status and future prospects

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

In silico prediction of novel therapeutic targets using gene–disease association data

(2017) Enrico Ferrero et al.   Journal of Translational Medicine

DrugBank 5.0: a major update to the DrugBank database for 2018

(2017) David S Wishart et al.   NUCLEIC ACIDS RESEARCH

Nature is the best source of anticancer drugs: Indexing natural products for their anticancer bioactivity

(2017) Anwar Rayan et al.   PLoS One

A BOILED-Egg To Predict Gastrointestinal Absorption and Brain Penetration of Small Molecules

(2016) Antoine Daina et al.   ChemMedChem

Natural Products as Sources of New Drugs from 1981 to 2014

(2016) David J. Newman et al.   JOURNAL OF NATURAL PRODUCTS

Whole-canopy gas exchanges in Coffea sp. is affected by supra-optimal temperature and light distribution within the canopy: The insights from an improved multi-chamber system

(2016) Weverton Pereira Rodrigues et al.   SCIENTIA HORTICULTURAE

Review of Boceprevir and Telaprevir for the Treatment of Chronic Hepatitis C

(2016) Kyle J Wilby et al.   CANADIAN JOURNAL OF GASTROENTEROLOGY

Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description

(2015) Francesca Spyrakis et al.   ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

Role of computer-aided drug design in modern drug discovery

(2015) Stephani Joy Y. Macalino et al.   ARCHIVES OF PHARMACAL RESEARCH

Robustness in the fitting of molecular mechanics parameters

(2015) Kenno Vanommeslaeghe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Consistency of QSAR models: Correct split of training and test sets, ranking of models and performance parameters

(2015) A. Rácz et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Homology modeling of DFG-in FMS-like tyrosine kinase 3 (FLT3) and structure-based virtual screening for inhibitor identification

(2015) Yi-Yu Ke et al.   Scientific Reports

Quantum Chemical Approaches: Semiempirical Molecular Orbital and Hybrid Quantum Mechanical/Molecular Mechanical Techniques

(2014) Richard Bryce et al.   CURRENT PHARMACEUTICAL DESIGN

ColBioS-FlavRC: A Collection of Bioselective Flavonoids and Related Compounds Filtered from High-Throughput Screening Outcomes

(2014) Sorin I. Avram et al.   Journal of Chemical Information and Modeling

Combinatorial screening for new materials in unconstrained composition space with machine learning

(2014) B. Meredig et al.   PHYSICAL REVIEW B

Evolutionary Computation and QSAR Research

(2013) Vanessa Aguiar-Pulido et al.   Current Computer-Aided Drug Design

Development and Evaluation of an Integrated Virtual Screening Strategy by Combining Molecular Docking and Pharmacophore Searching Based on Multiple Protein Structures

(2013) Sheng Tian et al.   Journal of Chemical Information and Modeling

AVPdb: a database of experimentally validated antiviral peptides targeting medically important viruses

(2013) Abid Qureshi et al.   NUCLEIC ACIDS RESEARCH

High throughput virtual screening and E-pharmacophore filtering in the discovery of new BACE-1 inhibitors

(2013) Karthikeyan Muthusamy et al.   Interdisciplinary Sciences-Computational Life Sciences

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

(2012) Christopher A. Lipinski et al.   ADVANCED DRUG DELIVERY REVIEWS

Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery

(2012) Xuan-Yu Meng et al.   Current Computer-Aided Drug Design

Rules for Identifying Potentially Reactive or Promiscuous Compounds

(2012) Robert F. Bruns et al.   JOURNAL OF MEDICINAL CHEMISTRY

Principles of early drug discovery

(2010) JP Hughes et al.   BRITISH JOURNAL OF PHARMACOLOGY

Scoring functions and their evaluation methods for protein–ligand docking: recent advances and future directions

(2010) Sheng-You Huang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessment of the blood–brain barrier in CNS drug discovery

(2009) Phil Jeffrey et al.   NEUROBIOLOGY OF DISEASE