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RESEARCH PAPER · Expert Opinion on Drug Discovery · 2021

Artificial intelligence in drug discovery: recent advances and future perspectives

José Jiménez-Luna, Francesca Grisoni, Nils Weskamp, Gisbert Schneider

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Artificial intelligence in drug discovery: recent advances and future perspectivesOriginalA critical overview of computational approaches employed for COVID-19 drug discovery203Phytochemical Constituents of Medicinal Plants for the Treatment of Chronic Inflammation18Molecular insights on ABL kinase activation using tree-based machine learning models and molecular docking19Exploring graph traversal algorithms in graph-based molecular generation1DockStream: A Docking Wrapper to Enhance De Novo Molecular Design6Augmented Cell Signaling by Betanin insights Cancer Cell Remodeling: A Molecular Docking and Experimental Approach13Drugging the Undruggable: How Isoquinolines and PKA Initiated the Era of Designed Protein Kinase Inhibitor Therapeutics9The Transporter-Mediated Cellular Uptake and Efflux of Pharmaceutical Drugs and Biotechnology Products: How and Why Phospholipid Bilayer Transport Is Negligible in Real Biomembranes45Exploring graph traversal algorithms in graph-based molecular generation1Artificial intelligence in drug discovery: applications and techniques220Designing small molecules for therapeutic success: A contemporary perspective36Artificial intelligence in the prediction of protein–ligand interactions: recent advances and future directions256Intelligent host engineering for metabolic flux optimisation in biotechnology12Evaluating High-Variance Leaves as Uncertainty Measure for Random Forest Regression16Custom ML Module of AIDrugApp for Molecular Identification, Descriptor Calculation, and Building ML/DL QSAR Models3Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation28DockStream: a docking wrapper to enhance de novo molecular design75Cross-Platform Bayesian Optimization System for Autonomous Biological Assay Development12MassGenie: A Transformer-Based Deep Learning Method for Identifying Small Molecules from Their Mass Spectra87MoleGuLAR: Molecule Generation Using Reinforcement Learning with Alternating Rewards49Geometric deep learning on molecular representations373Artificial intelligence methods to repurpose and discover new drugs to fight the Coronavirus disease-2019 pandemic1Can docking scoring functions guarantee success in virtual screening?9Commentary: Unexpected Novel Chemical Weapon Agents Designed by Innocuous Drug-Development AI (Artificial Intelligence) Algorithm3Deep Learning Driven Drug Discovery and Use of Machine Learning Strategies: A Review1Methods for the design and characterization of peptide antibiotics26“Compoundless Anaesthesia”, Controlled Administration, and Post-Operative Recovery Acceleration: Musings on Theoretical Nanomedicine Applications1Artificial intelligence in drug discovery: Current applications and future directions3A highly accurate metadynamics-based Dissociation Free Energy method to calculate protein–protein and protein–ligand binding potencies55Drug Design—Past, Present, Future119ARTIFICIAL INTELLIGENCE IN PHARMACY DRUG DESIGN9A Brief Review of Machine Learning-Based Bioactive Compound Research28Artificial Intelligence and Machine Learning in Medicinal Chemistry and Validation of Emerging Drug Targets20Synergy between machine learning and natural products cheminformatics: Application to the lead discovery of anthraquinone derivatives31Bench to bedside: The ambitious goal of transducing medicinal chemistry from the lab to the clinic3Approaches for enhancing the analysis of chemical space for drug discovery31Application of Artificial Intelligence in Drug Discovery43Scoring Functions for Protein-Ligand Binding Affinity Prediction Using Structure-based Deep Learning: A Review155Generating and screeningde novocompounds against given targets using ultrafast deep learning models as core components11Improving de novo molecular design with curriculum learning57Binary classification model of machine learning detected altered gut integrity in controlled-cortical impact model of traumatic brain injury6Editorial: Chemoinformatics Approaches to Structure- and Ligand-Based Drug Design, Volume II0Artificial Intelligence: Applications in Healthcare Industry2Artificial Intelligence in Accelerating Drug Discovery and Development45Smart Health132Development of Novel Anti-Leishmanials: The Case for Structure-Based Approaches26The green chemistry of chalcones: Valuable sources of privileged core structures for drug discovery42Review of in silico studies dedicated to the nuclear receptor family: Therapeutic prospects and toxicological concerns14The World of Organoids: Gastrointestinal Disease Modelling in the Age of 3R and One Health with Specific Relevance to Dogs and Cats14Application of a fluorine strategy in the lead optimization of betulinic acid to the discovery of potent CD73 inhibitors7Machine Learning and Computational Chemistry for the Endocannabinoid System5How artificial intelligence enables modeling and simulation of biological networks to accelerate drug discovery16Recent Advances in Drug Design With Machine Learning1De Novo Drug Design Using Reinforcement Learning with Graph-Based Deep Generative Models112Protein structure-based in-silico approaches to drug discovery: Guide to COVID-19 therapeutics41One class classification for the detection of β2 adrenergic receptor agonists using single-ligand dynamic interaction data4Rapidly encoding generalizable dynamics in a Euclidean symmetric neural network5Intelligent Computing: The Latest Advances, Challenges and Future19Artificial Intelligence in Pharmaceutical Field: Applications, Challenges and Future Scope4Discovery of potent microtubule-destabilizing agents targeting for colchicine site by virtual screening, biological evaluation, and molecular dynamics simulation11Advances of the Target-Based and Phenotypic Screenings and Strategies in Drug Discovery12Artificial intelligence systems for the design of magic shotgun drugs8High-Throughput Screening of Stapled Helical Peptides in Drug Discovery24Artificial Intelligence–Enhanced Drug Discovery and the Achievement of Next-Generation Human-Centered Health System4Deep learning in drug discovery2Deep learning methodologies in drug design0Graph Convolutional Neural Network-Based Virtual Screening of Phytochemicals and In-Silico Docking Studies of Drug Compounds for Hemochromatosis8Intelligent Computing: The Latest Advances, Challenges, and Future290Link-INVENT: generative linker design with reinforcement learning98Machine learning resources for drug design1Newer Perspectives in Anesthesiology: A Philatelic Based Review0Trends in modern drug discovery and development: A glance in the present millennium2Editorial: Insights in silico methods and artificial intelligence for drug discovery: 20223RECREATING COMMUNITY RELATIONS PROGRAM (COMREL) TOWARDS RESILIENCY UNDER “BAYANIHAN TO HEAL AS ONE”, AND BEYOND1Application of Artificial Intelligence and Machine Learning in Drug Discovery and Development18Pharma’s Bio-AI revolution22Artificial Intelligence and Machine Learning‐Based New Drug Discovery Process with Molecular Modelling4Open data and algorithms for open science in AI-driven molecular informatics27A systematic review of artificial intelligence-based COVID-19 modeling on multimodal genetic information15Putting Chemical Knowledge to Work in Machine Learning for Reactivity12Can We Quickly Learn to “Translate” Bioactive Molecules with Transformer Models?23Machine learning for synergistic network pharmacology: a comprehensive overview211A Review on Deep Learning-driven Drug Discovery: Strategies, Tools and Applications28Advances in computational frameworks in the fight against TB: The way forward8Structure‐Based Drug Discovery with Deep Learning**70Inteligencia artificial en el diseño de fármacos: hacia la inteligencia aumentada7A QSAR Study for Antileishmanial 2-Phenyl-2,3-dihydrobenzofurans †7Galaxy for open-source computational drug discovery solutions9Targeting Protein–Protein Interfaces with Peptides: The Contribution of Chemical Combinatorial Peptide Library Approaches38Perspectives of machine learning on protein structure prediction and function2Structural interaction fingerprints and machine learning for predicting and explaining binding of small molecule ligands to RNA33Revolutionizing Pharmaceutical Industry: The Radical Impact of Artificial Intelligence and Machine Learning10Artificial Intelligence for Computer-Aided Drug Discovery7Molecular Descriptors, Structure Generation, and Inverse QSAR/QSPR Based on SELFIES22Thermodynamic and kinetic approaches for drug discovery to target protein misfolding and aggregation15Machine Learning in Heart Failure Research: A Bibliometric Analysis from 2003 to 20232Where lies the future of Ayurveda-inspired drug discovery?6New directions in psychiatric drug development: promising therapeutics in the pipeline14Multinomial classification of NLRP3 inhibitory compounds based on large scale machine learning approaches22Recent Advances in Machine-Learning-Based Chemoinformatics: A Comprehensive Review158REVOLUTIONIZING NEW DRUG RESEARCH: THE ROLE OF AI AND MACHINE LEARNING IN THE DISCOVERY OF NEW ANTIBIOTICS1DeepGRID: Deep Learning Using GRID Descriptors for BBB Prediction11Artificial Intelligence and Machine Learning in Pharmacological Research: Bridging the Gap Between Data and Drug Discovery154Image Visualization and Classification Using Hydatid Cyst Images with an Explainable Hybrid Model14Evolution and impact of high content imaging67Artificial intelligence revolutionizing drug development: Exploring opportunities and challenges147Artificial Intelligence in Regenerative Medicine: Applications and Implications156AI-based plagiarism detectors: Plagiarism fighters or makers?6Untitled work0Anti-Viral Activity of Bioactive Molecules of Silymarin against COVID-19 via In Silico Studies9DeepSA: a deep-learning driven predictor of compound synthesis accessibility31Traversing Chemical Space with Active Deep Learning4Artificial Intelligence in Drug Discovery and Development0Edge AI for Early Detection of Chronic Diseases and the Spread of Infectious Diseases: Opportunities, Challenges, and Future Directions110Overview of drugs approved by the FDA in 20224Evaluation of molecular docking by deep learning and Random Forests: A hybrid approach based on pseudo-convolutions0Traversing Chemical Space with Active Deep Learning3Consolidated knowledge-guided computational pipeline for therapeutic intervention against bacterial biofilms - a review5Leveraging Artificial Intelligence and Machine Learning in Regenerative Orthopedics: A Paradigm Shift in Patient Care14Pharmacophore Mapping: An Important Tool in Modern Drug Design and Discovery4Impact of artificial intelligence on prognosis, shared decision-making, and precision medicine for patients with inflammatory bowel disease: a perspective and expert opinion42Advances in Artificial Intelligence (AI)-assisted approaches in drug screening136Where developmental toxicity meets explainable artificial intelligence: state-of-the-art and perspectives20Decision tree‐based identification of important molecular fragments for protein‐ligand binding4Current implications and challenges of artificial intelligence technologies in therapeutic intervention of colorectal cancer7Exploring AI-driven approaches to drug discovery and development5Application of AI and Blockchain Technologies in the Medical Domain3AI-driven microbial medicine development11Artificial Intelligence in Healthcare: A Fusion of Technologies3Artificial Intelligence: A Major Landmark in the Novel Drug Discovery Pathway for the Remarkable Advancement in the Healthcare System2Comparative Analysis of Machine Learning Algorithms for Predicting PIC50 Values of COVID-19 Compounds1Enhancing Predictive Accuracy in Molecular Solubility: A Comprehensive Study on the Impact of Datasets in Linear Regression Models0Generative AI in Drug Designing: Current State-of-the-Art and Perspectives4Recent advances from computer-aided drug design to artificial intelligence drug design50Reverse pharmacology and drug repositioning in drug discovery2The Contribution of Artificial Intelligence to Drug Discovery: Current Progress and Prospects for the Future25Anesthetic drug discovery with computer-aided drug design and machine learning27Using Artificial Intelligence forde novoDrug Design and Retrosynthesis1Visualization, Exploration, and Screening of Chemical Space in Drug Discovery2Antimicrobial resistance crisis: could artificial intelligence be the solution?115Application of Deep Learning Neural Networks in Computer-Aided Drug Discovery: A Review9Genetic Algorithm-Based Receptor Ligand: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space11An Evolved Transformer Model for ADME/Tox Prediction13AI-based Virtual Screening of Traditional Chinese Medicine and the Discovery of Novel Inhibitors of TCTP1Potential of Artificial Intelligence to Accelerate Drug Development for Rare Diseases7Recent applications of artificial intelligence in RNA-targeted small molecule drug discovery35Integrating Artificial Intelligence in Pediatric Healthcare: Parental Perceptions and Ethical Implications36Hierarchical Zeolites for Environmentally Friendly Friedel Crafts Acylation Reactions0Generating Potential RET-Specific Inhibitors Using a Novel LSTM Encoder–Decoder Model5Neural multi-task learning in drug design64

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  50. Application of a fluorine strategy in the lead optimization of betulinic acid to the discovery of potent CD73 inhibitors

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