"Virtual Screening in Drug Discovery"

‍◦ Publication Date: 2006-11-02

◦ DOI: 10.1002/9780470131862.CH3

‍◦ Summary: Focuses on methodologies applied to computer-based, in silico, or virtual screening in the early stages of drug discovery.

"Virtual Screening Algorithms in Drug Discovery: A Review Focused on Machine and Deep Learning Methods"‍

◦ Publication Date: 2023-05-05

◦ DOI: 10.3390/ddc2020017

‍◦ Summary: Provides an overview of algorithms used in virtual screening, including machine and deep learning methods, and their contributions to drug discovery.

"Quantum Machine Learning Framework for Virtual Screening in Drug Discovery: A Prospective Quantum Advantage"‍

◦ Publication Date: 2022-04-08

◦ DOI: 10.1088/2632-2153/acb900

‍◦ Summary: Proposes a framework combining a classical Support Vector Classifier with quantum kernel estimation for ligand-based virtual screening.

"Insights into Machine Learning-Based Approaches for Virtual Screening in Drug Discovery: Existing Strategies and Streamlining through FP-CADD"‍

◦ Publication Date: 2020-08-06

◦ DOI: 10.2174/1570163817666200806165934

‍◦ Summary: Discusses major machine learning approaches in ligand-based virtual screening and introduces a protocol named FP-CADD for drug discovery.

"An Artificial Intelligence Accelerated Virtual Screening Platform for Drug Discovery"‍

◦ Publication Date: 2024-03-29

◦ DOI: 10.1101/2024.03.28.587262

‍◦ Summary: Describes a highly accurate structure-based virtual screening method, RosettaVS, for predicting docking poses and binding affinities, and its application in screening multi-billion compound libraries.

"Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches"‍

◦ Publication Date: 2020-10-01

◦ DOI: 10.3390/molecules25204723

‍◦ Summary: Analyzes strategies for combining ligand-based and structure-based virtual screening methods to enhance drug discovery success.

"QSAR-Based Virtual Screening: Advances and Applications in Drug Discovery"‍

◦ Publication Date: 2018-11-13

◦ DOI: 10.3389/fphar.2018.01275

‍◦ Summary: Summarizes recent trends in QSAR-based virtual screening and demonstrates successful applications in identifying compounds with desired properties.

"Per-Residue Energy Decomposition Pharmacophore Model to Enhance Virtual Screening in Drug Discovery: A Study for Identification of Reverse Transcriptase Inhibitors as Potential Anti-HIV Agents"‍

◦ Publication Date: 2016-04-11

◦ DOI: 10.2147/DDDT.S95533

‍◦ Summary: Introduces a novel virtual screening approach using per-residue energy decomposition from MD simulation ensembles to create more reliable pharmacophore models.

"Structure-Based Virtual Screening of Vast Chemical Space as a Starting Point for Drug Discovery"‍

◦ Publication Date: 2024-06-06

◦ DOI: 10.1016/j.sbi.2024.102829

‍◦ Summary: Reviews structure-based virtual screening of vast chemical spaces, highlighting successful applications in drug discovery for therapeutically important targets.

"First Fully-Automated AI/ML Virtual Screening Cascade Implemented at a Drug Discovery Centre in Africa"‍

◦ Publication Date: 2022-12-15

◦ DOI: 10.1038/s41467-023-41512-2

‍◦ Summary: Presents ZairaChem, an AI/ML-based tool for small-molecule activity prediction models, demonstrating increased rate of progression in drug discovery.

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