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Updated: Apr 20, 2026

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

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

Published on: May 16, 2021

Virtual screening in small molecule discovery for epigenetic targets.

Guo-Bo Li¹, Ling-Ling Yang², Yiming Yuan³

¹State Key Laboratory of Biotherapy/Collaborative Innovation Center of Biotherapy, West China Hospital, West China Medical School, Sichuan University, Chengdu 610041, China.

Methods (San Diego, Calif.)

|December 3, 2014

Summary

Small molecule inhibitors targeting epigenetic modifications are crucial for treating diseases like cancer. This review highlights virtual screening methods and emerging strategies for efficiently discovering novel epigenetic inhibitors.

Keywords:

Docking pose filtering Epigenetic targets Machine learning Molecular similarity Rescoring methods Virtual screening

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Area of Science:

Biochemistry and Molecular Biology
Pharmacology and Drug Discovery
Computational Biology

Background:

Epigenetic modifications regulate biological processes and cellular phenotypes.
Aberrant epigenetic changes are implicated in diseases such as cancer, inflammation, and metabolic disorders.
Epigenetic regulatory proteins are recognized as key therapeutic targets.

Purpose of the Study:

To review virtual screening methods for discovering small molecule inhibitors of epigenetic targets.
To highlight emerging computational strategies for enhancing inhibitor discovery.
To provide insights into efficient identification of novel epigenetic modulators.

Main Methods:

Virtual screening approaches for identifying epigenetic target inhibitors.
Application of rescoring methods to refine screening results.
Utilizing docking pose filtering, machine learning, and 3D molecular similarity techniques.

Main Results:

Virtual screening is a valuable tool in the discovery of epigenetic inhibitors.
Emerging computational strategies significantly improve the efficiency of inhibitor identification.
These methods facilitate the discovery of novel compounds targeting epigenetic regulation.

Conclusions:

Small molecule inhibitors targeting epigenetic mechanisms offer therapeutic potential for various diseases.
Advanced virtual screening and computational methods are essential for efficient drug discovery in epigenetics.
Continued development and application of these strategies will accelerate the identification of novel epigenetic therapeutics.