BOL

Hi Pinke,

I use online tool www.chemosophia.com to compute ADMETproperties (logP, toxicity, activities at different isoforms of CYP, etc.) for free. You need to upload SDF file, select necessary options and start "Calculation of biological activity" software or necessary physicochemical property.

Apart from that, please have a look at other ADMET related tools at http://www.click2drug.org/directory_ADMET.html

Thanks

Hi Pinke,

There are several online free program for the same. Following are the list of tools/sotware/web services for ADMET prediction

ALOGPS. On-line prediction of logP, water solubility and pKa(s) of compounds for drug design (ADME/T and HTS) and environmental chemistry studies. ALOGPS also displays values calculated with Pharma Algorithms LogP, LogS and pKa, Actelion LogP & LogS (many thanks to Dr Thomas Sander), Molinspiration logP, KOWWIN logP, ALOGP (Viswanadhan et al, 1989), MLOGP (Moriguchi et al, 1992) implemented in the DragonX software, XLOGP2 and XLOGP3 programs and ChemAxon logP calculator


OSIRIS Property Explorer. Integral part of Actelion's inhouse substance registration system. Calculates on-the-fly various drug-relevant properties for drawn chemical structures, including some toxicity and druglikeness properties. Maintained by the Virtual Computational Chemistry Laboratory.


ToxPredict. Web service to estimate toxicological hazard of a chemical structure. Molecules can be drawn, or input by any identifier (CAS, Name, EINECS) or SMILES or InChI or URL of OpenTox compound or dataset. Provided by OpenTox.


Chemicalize. Calculates or predict molecular properties, including logP, tautomers, PSA, pK, lipinski-like filters, etc. Provided by ChemAxon.


AquaSol. Predicts aqueous solubility of small molecules using UG-RNN ensembles. Provided by the University of california, Irvine.


Molinfo. Calculates or predict molecular properties other than 3D structure. Provided by the University of california, Irvine.


ToxCreate. Web service to create computational models to predict toxicity. Provided by OpenTox.


ADME-Tox. ADME-Tox (poor absorption, distribution, metabolism, elimination (ADME) or toxicity) filtering for small compounds, based on a set of elementary rules.


ToxiPred. A server for prediction of aqueous toxicity of small chemical molecules in T. pyriformis. User can submit chemical molecules in the commonly used format (mol/SMILE/sdf) and after descriptors calculation the server will predict the pIGC50 value of the molecule.


DrugMint. Web server predicting the drug-likeness of compounds.


STITCH. Resource to explore known and predicted interactions of chemicals and proteins. Chemicals are linked to other chemicals and proteins by evidence derived from experiments, databases and the literature. STITCH contains interactions for over 74,000 small molecules and over 2.5 million proteins in 630 organisms.


PPS. (UM-BBD Pathway Prediction System). Webservice to predict plausible pathways for microbial degradation of chemical compounds. Predictions use biotransformation rules, based on reactions found in the UM-BBD database or in the scientific literature. A list of all rules is available. Maintained by the University of Minnesota.


DrugLogit. Web service to predict the probability of a compound being classified as a drug or non-drug, as well as disease category (or organ) classification (DC). Maintained by the Institute of Chemistry, University of Tartu, Estonia.


XScore-LogP. Calculates the octanol/water partition coefficient for a drug, based on a feature of the X-Score program.


VirtualToxLab. ''In silico'' tool for predicting the toxic (endocrine-disrupting) potential of existing and hypothetical compounds (drugs, chemicals, natural products) by simulating and quantifying their interactions towards a series of proteins known to trigger adverse effects using automated, flexible docking combined with multi-dimensional QSAR (mQSAR).


admetSAR. admetSAR provides the manually curated data for diverse chemicals associated with known Absorption, Distribution, Metabolism, Excretion and Toxicity profiles. admetSAR allows searching for ADMET properties profiling by name, CASRN and similarity search. In addition, admetSAR can predict about 50 ADMET endpoints by our recently development chemoinformatics-based toolbox, entitled ADMET-Simulator.


PharmMapper. Freely accessed web-server designed to identify potential target candidates for the given probe small molecules (drugs, natural products, or other newly discovered compounds with binding targets unidentified) using pharmacophore mapping approach.


MODEL - Molecular Descriptor Lab. Computes structural and physichemical properties of molecules from their 3D structures. Maintained by the University of Singapore.


Free ADME Tools. ADME Prediction Toolbox of the SimCYP application provided free of charge by SimCYP.


Lazar. Lazy Structure Activity Relationships. Derives predictions from toxicity databases by searching for similar compounds. provided free of charge by in silico toxicology.


UM-BBD Pathway Prediction System. The PPS predicts plausible pathways for microbial degradation of chemical compounds. Predictions use biotransformation rules, based on reactions found in the UM-BBD database or in the scientific literature. Provided by the University of Minnesota.


MetaPrint2D. Metabolic site predictor. MetaPrint2D is a tool that predicts xenobiotic metabolism through data-mining and statistical analysis of known metabolic transformations reported in scientific literature. MetaPrint2D-React can make predictions concerning a wider range of reactions than MetaPrint2D, and is able to predict the types of transformation that can take place at each site of metabolism, and the likely metabolite formed. Provided by the University of Cambridge.


MetaPrint2D-React.. Metabolic site predictor. MetaPrint2D is a tool that predicts xenobiotic metabolism through data-mining and statistical analysis of known metabolic transformations reported in scientific literature. MetaPrint2D, which predicts sites of phase I metabolism, defined as the addition of oxygen (e.g. hydroxylation, oxidation, epoxidation) or elimination reactions. Provided by the University of Cambridge.


SMARTCyp Web Service. SMARTCyp predicts the sites in molecules that are most liable to cytochrome P450 mediated metabolism. Provided by the the Department of Medicinal Chemistry at the University of Copenhagen.


MetaPred. MetaPred Server predict metabolizing CYP isoform of a drug molecule/substrate, based on SVM models developed using CDK descriptors.
Property calculator. Create a physicochemical property profile for a compound. Provided by mcule.


Aggregator Advisor. Free web service to suggest molecules that aggregate or may aggregate under biochemical assay conditions. The approach is based on the chemical similarity to known aggregators, and physical properties. Provided by the Shoichet Laboratory in the Department of Pharmaceutical Chemistry at the University of California, San Francisco (UCSF).


Toxicity checker. Webserver for searching substructures commonly found in toxic and promiscuous ligands. Based on more than 100 SMARTS toxic matching rules. Provided by mcule.

Thanks

Hi Pinke,

ADMET and physchem predictions and related tools@ http://www.vls3d.com/index.php/links/chemoinformatics/admet/admet-and-physchem-predictions-and-related-tools

http://crdd.osdd.net/admet.php

Thanks