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

SENECA
Desktop

SENECA

Features an evolutionary algorithm for structure elucidation and is available…

Features an evolutionary algorithm for structure elucidation and is available as a graphical user interface (GUI) client or as a stand-alone command-line executable. The SENECA system is an…

Np-likeness
Desktop

Np-likeness Natural product-likeness

Calculates Natural Product (NP)-likeness of a molecule, i.e. the similarity of…

Calculates Natural Product (NP)-likeness of a molecule, i.e. the similarity of the molecule to the structure space covered by known natural products. NP-likeness is a useful criterion to screen…

HLADR
Data

HLADR Human Leukocyte Antigen-Adverse Drug Reaction

Provides dedicated information for associations between Human Leukocyte…

Provides dedicated information for associations between Human Leukocyte Antigens (HLA) and Adverse Drug Reactions (ADR). HLADR is a pharmacogenomics database. Each database entry is a 2 by 2…

MOST
Desktop

MOST MOst-Similar ligand-based Target

Predicts targets of the query compound by using fingerprint similarity and…

Predicts targets of the query compound by using fingerprint similarity and explicit bioactivity of the most-similar ligands. MOST is able to predict novel targets for known drugs and to predict the…

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
Data
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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