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

Most recent bioinformatics tools

SuperSweet
Dataset

SuperSweet Sweetening Agents Database

Compiles information on natural and artificial sweetening agents. SuperSweet…

Compiles information on natural and artificial sweetening agents. SuperSweet includes sweetening agents’ properties such as 3D structure, origin, sweetness, approval, calories and provides…

SuperScent
Dataset

SuperScent

Provides a dataset of volatile compounds collected from a variety of sources.…

Provides a dataset of volatile compounds collected from a variety of sources. SuperScent contains information about compounds chemical properties and commercial availability. The database is composed…

SuperNatural
Dataset

SuperNatural

Offers 3D structures and conformers of about 46 00 natural compounds,…

Offers 3D structures and conformers of about 46 00 natural compounds, derivatives and analogues purchasable from different suppliers. SuperNatural provides embedded screening functions for bioactive…

myPresto
Desktop

myPresto Medicinally Yielding Protein Engineering SimulatOr

Supplies several tools for in-silico drug development. myPresto contains (i) a…

Supplies several tools for in-silico drug development. myPresto contains (i) a docking program between a receptor protein and drug candidates; (ii) a ligand binding pocket finder; (iii) a…

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…

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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