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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 properties in order to have a…

Drug discovery steps

Drug discovery

Protein docking

Peptide prediction

Most recent bioinformatics tools

ICM
Algorithm

ICM Internal Coordinate Modeling

Allows users to resolve problems bound to structure prediction of peptides,…

Allows users to resolve problems bound to structure prediction of peptides, molecular modeling and design. ICM is a complete internal coordinate system useful for treatment of bond angle and phase…

GCRDb
Dataset

GCRDb G-protein-Coupled Receptors Database

Manages information and data relevant to the study of the biology of the…

Manages information and data relevant to the study of the biology of the receptors. GCRDb collects and stores entries from several online databases, including GenBank. G-protein-coupled receptors…

SIFt
Desktop

SIFt Structural Interaction Fingerprint

Allows analysis and representation of 3D protein-ligand binding interactions.…

Allows analysis and representation of 3D protein-ligand binding interactions. SIFt generates an interaction fingerprint that converts 3D structural binding information into a one-dimensional (1D)…

ALiBERO
Desktop

ALiBERO

Takes over the steps of the LiBERO framework. ALiBERO starts from single or…

Takes over the steps of the LiBERO framework. ALiBERO starts from single or multiple receptor structures and creates receptor ensembles, performs virtual screening (VS) docking and selects the…

Most popular analytical software and databases

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…

ChEMBL
Dataset

ChEMBL

A well-established resource in the fields of drug discovery and medicinal…

A well-established resource in the fields of drug discovery and medicinal chemistry research. The ChEMBL database curates and stores standardized bioactivity, molecule, target and drug data extracted…

PiHelper
Desktop

PiHelper

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

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

UCSF Chimera
Desktop

UCSF Chimera

Permits to interactively visualize and analyse molecular structures and related…

Permits to interactively visualize and analyse molecular structures and related data, including density maps, supramolecular assemblies, sequence alignments, docking results, trajectories, and…

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