Osiris Property Explorer
The OSIRIS Property Explorer lets you draw chemical structures and calculates on-the-fly various drug-relevant properties whenever a structure is valid. Prediction results are valued and color coded. Properties with high risks of undesired effects like mutagenicity or a poor intestinal absorption are shown in red. Actelion Property Explorer. This is the details about individual properties' relevance and applied prediction algorithms in the OSIRIS Property Explore.
Cheminformatics platform for computational and medicinal chemists supporting lead identification and optimization, in silico ligand based design, and clustering/classifying of compound libraries. It is integrated with MedChem Designer and ADMET Predictor. Distributed by Simulation Plus, Inc. Helps chemists optimize the physicochemical properties of their compounds. The software suggests alternative substituents (at a site/sites on the molecule) to drive the property of choice in the desired direction. Helps adjust aqueous solubility, lipophilicity (logP or logD), or change the ionization profile (pKa) of molecules.
Distributed by ACD/Labs. A regression program that has dual databases of over 21,000 QSAR models. Distributed by BioByte. Program for interactive, visual compound promotion and optimization. It include PD and PK parameters and can be linked to other modules for physicochemical and ADME. Distributed by Bio •. Program for calculating log P oct/water from structure.
Distributed by BioByte. Estimates Molar Refractivity and logP. Wildlife On The Heart Rar. Distributed by Tripos. Web services •. Calculates the octanol/water partition coefficient for a drug, based on a feature of the X-Score program. ADME Toxicity.
Property Explorer is a free tool to predict physico-chemical and toxicological molecular properties, which need to be optimized when designing pharmaceutically active compounds. It was originally developed by T. Sander and used at Actelion Pharmaceutical Ltd. As integrated component of the compound registration system in the drug discovery department.
As OSIRIS Property Explorer it was released to the public in 1999 on Actelion's web site to demonstrate the applicability of Java applets for real-time cheminformatics applications. This applet is also available on and. Early 2013 the algorithms for logP prediction and toxicity detection were improved. A calculation of the topological polar surface area (TPSA) and a name/smiles/CAS-No-to-structure functionality was added. • Recent Changes • DataWarrior updated to version 4.7.2 with fixes of copy/paste issue and SMILES import problem. January 2018 • DataWarrior upgraded to version 4.7.1 with new conformer viewer and reaction smiles support. December 2017 • DataWarrior upgraded to version 4.6.1 with various small improvements and fixes.
August 2017 • DataWarrior upgraded to version 4.6.0 with new database plug-in interface. July 2017 • DataWarrior upgraded to version 4.5.1 with new fuzzy score, relocatable labels, improved graphical views, etc. • DataWarrior upgraded to version 4.4.4 with improved conformers & 2D-coordinates, new 0-order bond type, COD-query for metal-organic compounds, fixes in combi-chem library creation, etc. November 2016. • DataWarrior upgraded to version 4.4.3 with Crystallography Open Database access, improved Flexophore, conformers, macros and much more.