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Updated: Jun 27, 2026

High-Throughput Screening to Obtain Crystal Hits for Protein Crystallography

High-Throughput Screening to Obtain Crystal Hits for Protein Crystallography

Published on: March 10, 2023

Virtual high throughput screening (vHTS)--a perspective.

Sangeetha Subramaniam¹, Monica Mehrotra, Dinesh Gupta

¹Structural and Computational Biology Group, International Center for Genetic Engineering and Biotechnology (ICGEB), New Delhi, India.

|December 5, 2008

Summary

This summary is machine-generated.

Virtual High Throughput Screening (vHTS) accelerates drug discovery by identifying drug candidates computationally. Careful implementation of each vHTS phase is crucial for successful drug target identification and lead optimization.

Keywords:

ADME filters chemical databases homology models receptor based and ligand based screening toxicity filters virtual high throughput screening

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Area of Science:

Computational chemistry
Drug discovery
Pharmacology

Background:

The number of novel drug targets is rapidly increasing.
Computational methods are essential for accelerating drug discovery.
Virtual High Throughput Screening (vHTS) aids in identifying drug candidates from large compound libraries.

Purpose of the Study:

To discuss critical considerations for designing successful virtual High Throughput Screening (vHTS) experiments.
To highlight the importance of each phase in computational screening.

Main Methods:

Review of virtual High Throughput Screening (vHTS) methodologies.
Discussion of key phases: target preparation, hit identification, and lead optimization.

Main Results:

Successful vHTS requires meticulous planning and execution.
Each stage, from target preparation to lead optimization, presents unique challenges.

Conclusions:

Careful implementation of computational screening phases is imperative for successful drug discovery.
vHTS is a valuable complement to traditional High Throughput Screening (HTS).