Drug discovery analysis software tools and databases

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…

Drug discovery applications

Drug discovery analysis software tools and databases

Most Recent Tools

GIT
Algorithm

GIT Genetic Interaction network-assisted target Identification

Scores a gene by combining its fitness defect with the screen outcomes of the…

Scores a gene by combining its fitness defect with the screen outcomes of the gene’s neighbors in the genetic interaction network. GIT is a network analysis method for drug target identification.…

WaterMap
Desktop

WaterMap

Maps the locations and thermodynamic properties of water molecules that solvate…

Maps the locations and thermodynamic properties of water molecules that solvate protein binding sites. WaterMap is based on inhomogeneous solvation theory of Lazaridis and Karplus. The software…

LigMatch
Desktop

LigMatch

Ranks databases of chemical compounds. LigMatch is a virtual screening (VS)…

Ranks databases of chemical compounds. LigMatch is a virtual screening (VS) method which uses a geometric hashing method to compare database compounds with the 3D bioactive conformation of a template…

Shape Screening
Desktop

Shape Screening

Allows shape-based superposition and similarity searching. Shape Screening is a…

Allows shape-based superposition and similarity searching. Shape Screening is a software for lead optimization studies, and can also be used in the early stages of lead discovery. The software can…

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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