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ADME/Tox property prediction | Drug discovery

Computational prediction of ADMET properties and adverse effects is an effective method to minimize the risk of late-stage attrition and reduce the number of safety issues. This method is now well established as a reliable and cost-effective…
LEADOPT
Desktop

LEADOPT

Permits structure-based lead optimization. LEADOPT uses an efficient fragment…

Permits structure-based lead optimization. LEADOPT uses an efficient fragment based strategy to build up new molecules. It is able to proceed to: (1) binding site analysis, (2) structural…

KNIME-Extension…
Desktop

KNIME-Extensions

Provides a method to researchers in order to develop, validate, and deploy…

Provides a method to researchers in order to develop, validate, and deploy multi-step computational workflows. KNIME Extensions supplies a solution for scientists searching for a way to combine…

TOPKAT
Desktop

TOPKAT TOxicity Prediction by Komputer Assisted Technology

Employs robust and cross-validated Quantitative Structure Toxicity Relationship…

Employs robust and cross-validated Quantitative Structure Toxicity Relationship (QSTR) models for assessing various measures of toxicity and utilizing the patented Optimal Predictive Space validation…

OncoLogic
Desktop

OncoLogic

Evaluates the potential carcinogenicity of chemicals. OncoLogic is a…

Evaluates the potential carcinogenicity of chemicals. OncoLogic is a structure–activity relationship (SAR) analysis programs which analyzes the chemical structure of a compound of unknown toxicity…

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…

PaDEL-DDPredict…
Desktop

PaDEL-DDPredictor

Calculates pharmacodynamics, pharmacokinetics and toxicological properties of…

Calculates pharmacodynamics, pharmacokinetics and toxicological properties of compounds. PaDEL-DDPredictor is an in silico tool for rapid prediction of PDPK-T properties of compounds from their…

Meteor Nexus
Desktop

Meteor Nexus

Provides a knowledge-based software that gives users accurate metabolism…

Provides a knowledge-based software that gives users accurate metabolism predictions quickly. Meteor Nexus is a cost-effective solution for that provides information for decision-making when there is…

DELPHOS
Desktop

DELPHOS

Supports development of QSAR (Quantitative Structure-Activity Relationship)…

Supports development of QSAR (Quantitative Structure-Activity Relationship) models. DELPHOS is a computational tool developed to assist pharmacists who work with QSAR/QSPR prediction models. It makes…

MoBi
Desktop

MoBi

Provides a systems biology software tool for multiscale physiological modeling…

Provides a systems biology software tool for multiscale physiological modeling and simulation. Mobi can import almost any kind of (biological) model, within the restrictions of ordinary differential…

PK-Sim
Desktop

PK-Sim

Provides a comprehensive software tool for whole-body physiologically based…

Provides a comprehensive software tool for whole-body physiologically based pharmacokinetic modeling. PK-Sim enables rapid access to all relevant anatomical and physiological parameters for humans…

Cloe HIA
Desktop

Cloe HIA

Quantitatively predicts human intestinal absorption from Caco-2 permeability…

Quantitatively predicts human intestinal absorption from Caco-2 permeability and simple physicochemical data. Cloe HIA models transit of fluid (containing dissolved and undissolved compound),…

Cloe PK
Desktop

Cloe PK

Allows users to drive multispecies pharmacokinetic simulation from in vitro…

Allows users to drive multispecies pharmacokinetic simulation from in vitro absorption, distribution, metabolism, excretion (ADME) and phys-chem data. Cloe PK interprets ADME data and prioritises…

chemTarget
Desktop

chemTarget

Predicts binding affinity, inhibition constants or other measures of…

Predicts binding affinity, inhibition constants or other measures of interaction with biological targets, directly from chemical structure. chemTarget uses Cyprotex’s pattern recognition software…

chemTox
Desktop

chemTox

Predicts key toxicity parameters (Ames mutagenicity, rat acute dose LD50…

Predicts key toxicity parameters (Ames mutagenicity, rat acute dose LD50 following iv or po administration) and aqueous solubility directly from structure. chemTox principal features allows: no in…

chemPK
Desktop

chemPK

Predicts key human oral and intravenous pharmacokinetic parameters directly…

Predicts key human oral and intravenous pharmacokinetic parameters directly from structure. chemPK principal features allows: no in vitro absorption, distribution, metabolism and excretion (ADME) or…

PreADMET
Desktop

PreADMET

Predicts ADME data and builds drug-like library using in silico method.…

Predicts ADME data and builds drug-like library using in silico method. PreADMET is a web-based application and can be accessed by browsers such as Netscape or Internet Explorer. It consists of four…

ADMET…
Desktop

ADMET Descriptors

Allows to get an early assessment of query compounds. ADMET Descriptors…

Allows to get an early assessment of query compounds. ADMET Descriptors calculates the predicted absorption, distribution, metabolism, excretion and toxicity (ADMET) properties for collections of…

Filter-it
Desktop

Filter-it

Filters out molecules with unwanted properties. Filter-it is built on top of…

Filters out molecules with unwanted properties. Filter-it is built on top of OpenBabel open source C++ API for rapid calculation of molecular properties. The program is packaged with a number of…

MolScore-Drugs
Desktop

MolScore-Drugs

Identifies promising drug candidates through a lead selection and the…

Identifies promising drug candidates through a lead selection and the prioritisation of drug candidates. MolScore-Drugs is based on a variety of reliable models. Structure-activity relationships…

IMPACT-F
Desktop

IMPACT-F

Accelerates drug discovery and development. IMPACT-F calculates oral…

Accelerates drug discovery and development. IMPACT-F calculates oral bioavailability of future drugs in humans. IMPACT-F is used by pharmaceutical companies in different therapeutic areas such as…

ADMEWORKS…
Desktop

ADMEWORKS Predictor

Provides a high-speed virtual (in silico) screening system intended for…

Provides a high-speed virtual (in silico) screening system intended for simultaneous evaluation of the absorption, distribution, metabolism, excretion and toxicity (ADMET) properties of compounds.…

ADMEWORKS…
Desktop

ADMEWORKS ModelBuilder

Builds quantitative structure-activity relationship/quantitative…

Builds quantitative structure-activity relationship/quantitative structure-property relationships (QSAR/QSPR) models that can later be used for predicting various chemical and biological properties…

DDDPlus
Desktop

DDDPlus

Provides a mechanistic in vitro dissolution software for formulation and…

Provides a mechanistic in vitro dissolution software for formulation and analytical scientists. With DDDPlus, users can model and simulate the in vitro dissolution of active pharmaceutical…

MedChem Studio
Desktop

MedChem Studio

Provides an intuitive medicinal chemistry platform for computational and…

Provides an intuitive medicinal chemistry platform for computational and medicinal chemists supporting lead identification and optimization, in silico ligand based design, and clustering/classifying…

GastroPlus
Desktop

GastroPlus

Simulates intravenous, oral, oral cavity, ocular, inhalation,…

Simulates intravenous, oral, oral cavity, ocular, inhalation, dermal/subcutaneous, and intramuscular absorption, pharmacokinetics, and pharmacodynamics in humans and animals. GastroPlus is a…

VolSurf+
Desktop

VolSurf+

Creates 128 molecular descriptors from 3D Molecular Interaction Fields (MIFs)…

Creates 128 molecular descriptors from 3D Molecular Interaction Fields (MIFs) produced by the GRID software, which are particularly relevant to ADME (absorption, distribution, metabolism and…

ADMET Predictor
Desktop

ADMET Predictor

Predicts over 140 properties including solubility, logP, pKa, sites of CYP…

Predicts over 140 properties including solubility, logP, pKa, sites of CYP metabolism, and Ames mutagenicity. ADMET Predictor is state of the art ADMET property prediction software. The ADMET…

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