CQSAR Package ("The Works")
A regression program written for drug designers (i.e. those without extensive experience in statistics) which handles linear and bi-linear equations with various transformation of variables (raised to powers, fractional, cross-products, etc.), and has 'jack-knifing' capability on all types. It's method of entry and verification of structures and parameters is very user-friendly, and it produces a variety of 2-D graphs as output.
Dual databases of QSAR equations relating bio- and physico-chemical activities to structural parameters. BIO currently contains 12,900+ equations, and PHYS over 8,900. Users find these valuable for validation of new equations as they are being developed; i.e. to see if the emerging structure-activity relationship bears a resemblance to others with known mechanisms.
A THOR database of 4300 substituent structures with up to 40 electronic and/or steric parameter types and 20,000 values, fully referenced. Preferred parameters are listed, and automatic loading to QSAR is a time-saving feature of C-QSAR.
- THOR (read/write)
A chemically-oriented database management system with open-ended data-type entry, and capable of efficiently handling large proprietary databases (i.e. >500,000 cpds.).
A powerful substructure specification language for efficient pattern recognition; the target language, SMARTS, is a simple extension of SMILES.
A THOR database containing over 60,000 structures, 79,000 names, 60,000 logP values in various solvent systems (including over 12,000 high-confidence octanol/water values, called LOGPSTAR), 13,000 pKa values, 32,000 CAS numbers, and much more.
An extremely rapid program which searches large databases for presence of target substructures; returns 'hits' on files of over 100,000 structures in average of one or two minutes.
A driver which allows you to calculate ClogP values in very large batches.
- THOR (read only)
Unified driver for the ClogP/CMR programs. From structural input via SMILES (or connection table via CCT), this delivers a calculated logP octanol/water and molar refractivity value with error estimate and calculation details. It also accesses high-confidence preferred measured values (LOGPSTAR).
Simplified Molecular Input Line Entry Specification, a simple, easy to learn, yet comprehensive chemical nomenclature, used in all of BioByte's programs.