Educational and Hobbyist

GLARE GLARE- Free software that facilitates and improves the design of chemical combinatorial libraries. It automates the process of reducing vendor chemical lists based on desired prod… Osiris Property Explorer Osiris Property Explorer- Software to calculate various drug-relevant properties of chemical structures. Prediction results are given a value and color coded for such properties a… Karypis Lab: AFGen Karypis Lab: AFGen- Software tools for generating fragment-based descriptors for chemical compounds with applications to similarity search, virtual screening and library design. LigandScout LigandScout- A software tool for PDB interpretation, 3D pharmacophore creation, modeling and visualization. MayaChemTools MayaChemTools- Free collection of Perl scripts to support day-to-day computational discovery needs. Virtual Computational Chemistry Laboratory Virtual Computational Chemistry Laboratory- Free on-line calculation of lipophilicity, logP, aqueous solubility, logS, molecular indices using Java applets. Analysis methods inclu… ilib diverse ilib diverse- Organic compound library generation program using Monte Carlo randomization and property filtering. Cheminformatics.org Cheminformatics.org- Links to cheminformatics programs and QSAR datasets. Most programs are free, at least to academics. IDBS IDBS- Integrated framework for discovery data, from initial data capture to results analysis and reporting, to long-term data management. Molinspiration Cheminformatics Molinspiration Cheminformatics- Web-enabled software for large-scale calculation of molecular properties and database searches. Free online molecular descriptor calculations. Chemistry Functions Chemistry Functions- Molar conversions and an interactive periodic table directly on the webpage. Requires JavaScript. Laborant Chemstation Laborant Chemstation- English version of German freeware data analysis program, for various calculations including stoichiometry, pH, thermochemistry, and kinetics. ChemBuddy ChemBuddy- Calculators for pH, solution preparation and concentration conversion, acid-base equilibrium, buffer, hydrolysis, and dilution calculations. Norgwyn Montgomery Software Norgwyn Montgomery Software- NGMSI sells software for 3-D molecular modeling, chemical database creation and manipulation, 2-D publication quality drawing, calculation of over 100… MS Tools MS Tools- Online exact mass calculator, mass spectrum generator, and isotope distribution calculator. Physicochemical Calculators Physicochemical Calculators- Simple online and offline calculators for boiling point at reduced pressure, unit conversion, and molecular mass.