On the Integration of In Silico Drug Design Methods for Drug Repurposing

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Exploring Activity Cliffs in Medicinal Chemistry

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Compound promiscuity: what can we learn from current data?

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Target prediction utilising negative bioactivity data covering large chemical space

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Impact of Binding Site Comparisons on Medicinal Chemistry and Rational Molecular Design

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Characterization of drug‐induced transcriptional modules: towards drug repositioning and functional understanding

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Systematic analyses of drugs and disease indications in RepurposeDB reveal pharmacological, biological and epidemiological factors influencing drug repositioning

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A Novel Method of Transcriptional Response Analysis to Facilitate Drug Repositioning for Cancer Therapy

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Ligand-Based Approach to In Silico Pharmacology: Nuclear Receptor Profiling

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Evaluation of Phenoxybenzamine in the CFA Model of Pain following Gene Expression Studies and Connectivity Mapping

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Towards drug repositioning: a unified computational framework for integrating multiple aspects of drug similarity and disease similarity.

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Systematic Drug Repositioning for a Wide Range of Diseases with Integrative Analyses of Phenotypic and Molecular Data

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Target-Based Drug Repositioning Using Large-Scale Chemical–Protein Interactome Data

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Binding of Protein Kinase Inhibitors to Synapsin I Inferred from Pair-Wise Binding Site Similarity Measurements

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Lessons from Hot Spot Analysis for Fragment-Based Drug Discovery

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Identification of Similar Binding Sites to Detect Distant Polypharmacology

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Synthesis and SAR of potent EGFR/erbB2 dual inhibitors

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Recommendation Techniques for Drug–Target Interaction Prediction and Drug Repositioning

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Prediction of Protein Pairs Sharing Common Active Ligands Using Protein Sequence, Structure, and Ligand Similarity

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Shape-Based Reprofiling of FDA-Approved Drugs for the H1 Histamine Receptor

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Computational Polypharmacology Analysis of the Heat Shock Protein 90 Interactome

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Molecular Docking: Shifting Paradigms in Drug Discovery

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Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

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QSAR without borders

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Drug repositioning: a brief overview

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Drug repurposing for antimicrobial discovery

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Molecular Docking: Principles, Advances, and Its Applications in Drug Discovery

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Drug Repurposing: An Effective Tool in Modern Drug Discovery

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Biomedical data and computational models for drug repositioning: a comprehensive review

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COVID-19 and SARS-CoV-2. Modeling the present, looking at the future

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In Silico Approaches to Identify Polyphenol Compounds as α-Glucosidase and α-Amylase Inhibitors against Type-II Diabetes

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Machine Learning Techniques for Personalised Medicine Approaches in Immune-Mediated Chronic Inflammatory Diseases: Applications and Challenges

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Molecular hybrids: A five-year survey on structures of multiple targeted hybrids of protein kinase inhibitors for cancer therapy

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Structure-based drug repurposing: Traditional and advanced AI/ML-aided methods

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Artificial Intelligence in Drug Discovery: A Comprehensive Review of Data-driven and Machine Learning Approaches

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Drug Repositioning in Glioblastoma: A Pathway Perspective

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How drug repurposing can advance drug discovery: challenges and opportunities

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Drug Repositioning for Effective Prostate Cancer Treatment

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Griseofulvin: An Updated Overview of Old and Current Knowledge

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Computational Drug Repurposing: Current Trends

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Validation strategies for target prediction methods

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Systems biology based drug repositioning for development of cancer therapy

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Insights into Computational Drug Repurposing for Neurodegenerative Disease

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Recent Advances in the Development of Sigma Receptor Ligands as Cytotoxic Agents: A Medicinal Chemistry Perspective

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Topological network measures for drug repositioning

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The exploration of novel Alzheimer’s therapeutic agents from the pool of FDA approved medicines using drug repositioning, enzyme inhibition and kinetic mechanism approaches

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In Silico Exploration of Potential Natural Inhibitors against SARS-Cov-2 nsp10

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Web-based drug repurposing tools: a survey

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Virtual screening and molecular dynamics simulation analysis of Forsythoside A as a plant-derived inhibitor of SARS-CoV-2 3CLpro

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Therapeutic drug repositioning with special emphasis on neurodegenerative diseases: Threats and issues

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Design, synthesis and anticancer/antiestrogenic activities of novel indole-benzimidazoles

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Repositioning Natural Products in Drug Discovery

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An Analytical Review of Computational Drug Repurposing

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Evaluating the performance of drug-repurposing technologies

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Multi-Omics and Artificial Intelligence-Guided Drug Repositioning: Prospects, Challenges, and Lessons Learned from COVID-19

Cong, Y., & Endo, T. (2022) · OMICS A Journal of Integrative Biology · doi:10.1089/omi.2022.0068 · Cited by 43 · see citing works

Drug-Target Interaction Prediction in Drug Repositioning Based on Deep Semi-Supervised Learning

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Machine learning for drug repositioning: Recent advances and challenges

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Niclosamide alleviates pulmonary fibrosis in vitro and in vivo by attenuation of epithelial-to-mesenchymal transition, matrix proteins & Wnt/β-catenin signaling: A drug repurposing study

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Multi-Phase In Silico Discovery of Potential SARS-CoV-2 RNA-Dependent RNA Polymerase Inhibitors among 3009 Clinical and FDA-Approved Related Drugs

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The Benefits of In Silico Modeling to Identify Possible Small-Molecule Drugs and Their Off-Target Interactions

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Exploring the SARS-CoV-2 Proteome in the Search of Potential Inhibitors via Structure-Based Pharmacophore Modeling/Docking Approach

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Drug Repurposing for the Treatment of Acute Myeloid Leukemia

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Polypharmacology of Berberine Based on Multi-Target Binding Motifs

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MSI-DTI: predicting drug-target interaction based on multi-source information and multi-head self-attention

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A Systematic Review of Computational Drug Discovery, Development, and Repurposing for Ebola Virus Disease Treatment

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Repurposing some of the Well-known Non-steroid Anti-inflammatory Drugs (NSAIDs) for Cancer Treatment

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DR2DI: a powerful computational tool for predicting novel drug-disease associations

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Structure-Based Virtual Screening, Docking, ADMET, Molecular Dynamics, and MM-PBSA Calculations for the Discovery of Potential Natural SARS-CoV-2 Helicase Inhibitors from the Traditional Chinese Medicine

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In Silico Repositioning of Cannabigerol as a Novel Inhibitor of the Enoyl Acyl Carrier Protein (ACP) Reductase (InhA)

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Drug Repurposing and Polypharmacology to Fight SARS-CoV-2 Through Inhibition of the Main Protease

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Drug Repurposing as an Effective Drug Discovery Strategy: A Critical Review

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In silico identification of novel chemical compounds with antituberculosis activity for the inhibition of InhA and EthR proteins from Mycobacterium tuberculosis

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Network-based Drug Repurposing: A Critical Review

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Fingerprinting CANDO: Increased Accuracy with Structure- and Ligand-Based Shotgun Drug Repurposing

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Leishmaniasis: A multifaceted approach to diagnosis, maladies, drug repurposing and way forward

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A Revisit to the Research Updates of Drugs, Vaccines, and Bioinformatics Approaches in Combating COVID-19 Pandemic

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The Effect of Energy Minimization on The Molecular Docking of Acetone-Based Oxindole Derivatives

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Overcoming Obstacles to Drug Repositioning in Japan

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Recycled Translation: Repurposing Drugs for Stroke

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Anti-inflammatory drugs as potential antimicrobial agents: a review

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Integrating Molecular Dynamics, Molecular Docking, and Machine Learning for Predicting SARS-CoV-2 Papain-like Protease Binders

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The COVID-19 Pandemic - A Global Public Health Crisis: A Brief Overview Regarding Pharmacological Interventions

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Identifying Gene Signatures for Cancer Drug Repositioning Based on Sample Clustering

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In Silico Methods Used in Drug Repurposing

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