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Updated: Apr 10, 2026

Investigating Protein Sequence-structure-dynamics Relationships with Bio3D-web

Investigating Protein Sequence-structure-dynamics Relationships with Bio3D-web

Published on: July 16, 2017

PL-PatchSurfer3: Improved Structure-Based Virtual Screening for Structure Variation Using 3D Zernike Descriptors.

Woong-Hee Shin¹, Daisuke Kihara^2,3,4

¹Department of Biomedical Informatics, Korea University College of Medicine, Seoul, Republic of Korea.

Biorxiv : the Preprint Server for Biology

|March 11, 2024

Summary

This summary is machine-generated.

Structure-based virtual screening (SBVS) programs like PL-PatchSurfer3 improve drug discovery by accurately predicting ligand binding. This new version enhances performance, especially for targets requiring hydrogen bonding, while maintaining tolerance to protein structure changes.

Keywords:

3D Zernike Descriptors Molecular Surface Structure Flexibility Structure-Based Virtual Screening

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Published on: November 22, 2024

Area of Science:

Computational chemistry
Drug discovery
Bioinformatics

Background:

Structure-based virtual screening (SBVS) is crucial for in silico drug discovery, relying on receptor structures to predict ligand binding.
Traditional docking programs are sensitive to protein conformational changes, significantly impacting screening performance.
Existing methods struggle with targets where hydrogen bonding is critical, such as nuclear hormone receptors.

Conclusions:

PL-PatchSurfer3 represents a significant advancement in SBVS, offering improved accuracy and speed.
The program's tolerance to conformational flexibility makes it a valuable tool for drug discovery.
PL-PatchSurfer3 is accessible for researchers at kiharalab.org/plps3.