Drug discovery analysis software tools and databases

Drug discovery applications

The goal of drug discovery is to identify, optimize and clinically validate those compounds that bind and modulate the function of a target protein implicated in a disease state. A drug molecule must possess certain geometry and physicochemical properties in order to have a…

Drug discovery analysis software tools and databases

Most Recent Tools

clusterTools
Desktop

clusterTools

Aids in the characterization of putative biosynthetic gene clusters (BGCs).…

Aids in the characterization of putative biosynthetic gene clusters (BGCs). clusterTools organizes genomic information on coding sequences in a way that enables directed, hypothesis-driven queries…

MEPSA
Desktop

MEPSA Minimum Energy Path Surface Analysis

Analyses energy landscapes from a transition state theory perspective. MEPSA…

Analyses energy landscapes from a transition state theory perspective. MEPSA provides features for the identification of all the barriers and minima of the landscape at once and the description of…

ODA
Web

ODA Optimal Docking Area

Analyzes a protein surface in search of areas with favorable energy change when…

Analyzes a protein surface in search of areas with favorable energy change when buried upon protein–protein association. ODA identifies continuous surface patches with optimal docking desolvation…

Pocket-Finder
Web

Pocket-Finder

Predicts ligand binding site. Pocket-Finder uses the interaction energy between…

Predicts ligand binding site. Pocket-Finder uses the interaction energy between the protein and a simple van der Waals probe to locate energetically favourable binding sites. It is a pocket version…

Most Popular Tools

ChemDes
Web

ChemDes

An integrated web-based platform for molecular descriptor and fingerprint…

An integrated web-based platform for molecular descriptor and fingerprint computation. ChemDes provides more than 3,679 molecular descriptors that are divided into 61 logical blocks. In addition, it…

PiHelper
Desktop

PiHelper

A drug- and antibody-target information aggregator and provider service.

A drug- and antibody-target information aggregator and provider service.

TCMSP
Dataset
POLYVIEW-MM
Web

POLYVIEW-MM

Integrates high-quality animation of molecular motion (MM) with structural and…

Integrates high-quality animation of molecular motion (MM) with structural and functional analysis of macromolecules.

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