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Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery

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Published on: May 16, 2021

Recent Developments in Ultralarge and Structure-Based Virtual Screening Approaches.

Christoph Gorgulla^1,2,3

¹Harvard Medical School and Physics Department, Harvard University, Boston, Massachusetts, USA;

Annual Review of Biomedical Data Science

|May 23, 2023

Summary

This summary is machine-generated.

Structure-based virtual screenings (SBVSs) accelerate small molecule drug discovery. Ultralarge virtual screenings (ULVSs) show great potential for developing new drugs and targeting previously undruggable receptors.

Keywords:

GPU acceleration deep learning drug discovery free energy simulations machine learning molecular docking structure-based virtual screenings ultralarge libraries

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Last Updated: Jul 29, 2025

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Published on: May 16, 2021

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Area of Science:

Computational chemistry
Drug discovery
Molecular modeling

Background:

Drug development faces challenges including high costs, long timelines, and low approval rates.
Innovative technologies are needed to improve efficiency and target challenging receptors like protein-protein interactions.
Structure-based virtual screenings (SBVSs) are emerging as a key technology in this area.

Purpose of the Study:

To provide an introduction to the foundational principles of SBVSs.
To review recent advancements in SBVSs, with a specific focus on ultralarge virtual screenings (ULVSs).
To highlight key techniques, successes, and future directions in the field.

Main Methods:

Review of foundational principles of Structure-based virtual screenings (SBVSs).
Survey of recent progress in SBVSs, emphasizing ultralarge virtual screenings (ULVSs).
Discussion of deep learning-based docking methods and new screening techniques.

Main Results:

SBVSs, particularly ULVSs, offer significant potential for accelerating small molecule drug discovery.
Recent successes demonstrate the efficacy of SBVSs in identifying drug candidates.
Advancements in deep learning are enhancing the capabilities of docking methods.

Conclusions:

Ultralarge virtual screenings (ULVSs) are transforming early-stage drug discovery.
SBVSs provide a more time and cost-efficient approach to developing small molecule drugs.
The continued development of SBVSs and ULVSs holds promise for targeting previously undruggable receptors.