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Drug Discovery: Overview

Drug Discovery: Overview

Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...

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Updated: Mar 21, 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

ACFIS: a web server for fragment-based drug discovery.

Ge-Fei Hao¹, Wen Jiang¹, Yuan-Nong Ye²

¹Key Laboratory of Pesticide & Chemical Biology, Ministry of Education, College of Chemistry, Central China Normal University, Wuhan 430079, P.R.China.

Nucleic Acids Research

|May 7, 2016

Summary

A new web server, Auto Core Fragment in silico Screening (ACFIS), aids drug discovery by identifying novel bioactive compounds. It computationally screens fragments to find molecules with high ligand efficiency (LE) for potential therapeutic use.

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Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

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Last Updated: Mar 21, 2026

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

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Published on: May 16, 2021

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Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

Published on: May 29, 2021

Area of Science:

Computational chemistry
Drug discovery
Bioactive compound identification

Background:

Exploring novel chemical space is crucial for drug discovery innovation.
Fragment-based drug discovery (FBDD) offers advantages in hit rate and ligand efficiency (LE).
Computational fragment screening faces challenges due to promiscuous binding models.

Purpose of the Study:

To develop a novel web server, Auto Core Fragment in silico Screening (ACFIS), for efficient fragment-based drug discovery.
To address limitations in computational fragment screening by improving accuracy and usability.
To provide a valuable tool for identifying new bioactive compounds with diverse scaffolds.

Main Methods:

Developed ACFIS with three modules: PARA_GEN, CORE_GEN, and CAND_GEN.
Implemented fragment deconstruction analysis to generate core fragment structures from active molecules.
Integrated energy calculations for rapid fragment-protein binding site assessment.
Enabled in silico screening by growing fragments onto core structures.

Main Results:

ACFIS successfully generates core fragment structures and performs in silico screening.
The integrated energy calculation efficiently identifies fragments fitting protein binding sites.
The web server provides a user-friendly interface for visualizing top-ranking molecules (2D) and binding modes (3D).

Conclusions:

ACFIS is a valuable tool for accelerating drug discovery and exploring chemical space.
The web server facilitates the identification of potential drug candidates for experimental validation.
ACFIS is freely accessible, promoting wider adoption in the scientific community.