CompuDrug Ltd

CompuDrug Ltd.—the PALLAS System— including programs for for pifa> ogD predictions, metabolism and toxicity, and high pressure liquid chromatography (HPLC) development (118)... 

Darvas, F. 1986. System Conception of PROSOFTDRUG. Compudrug Ltd., Budapest, 138 p. 

LABSWARE. 1986. Labsware Manual, Version 5.0. CompuDrug Ltd, Budapest, Hungary. 

Several expert systems have been developed for the prediction of chemical fate within organisms, or primarily metabolism. Three of the best known are META (Klopman et al., 1994 Talafous et al., 1994), MetabolExpert (Darvas et al 1999) initiated as a research project by CompuDrug in 1985, and a more recent program METEOR (LHASA Ltd., University of Leeds, U.K.). A formal comparison of the predictions of these systems does not appear to have been performed and published, although the predictions of META, MetabolExpert, and several human experts for a drug were presented for comparative purposes (Wilbury, 1999). 

Development), Pallas (CompuDrug Chemistry Ltd, Budapest, Hungary), and so on, may be used to get an estimated pKa value for the ionizable functionalities on the molecule. In Section 8.7, discussion on analyte p/C from an analytical chemist s perspective is given. 

A search for Oxford Molecular Ltd., which produces a variety of software for sequence alignment, molecular modeling of antibodies, QSAR, semiempirical molecular orbital calculations, and so on, yielded five hits in CJACS through 1993. A search for CompuDrug produced a total of two hits, one in 1990 and one in 1992. 

MDL Information Systems MSI companies BIOSYM Technologies Serena Software Chemical Design Ltd. Cambridge Scientific Computing Oxford Molecular Ltd. Daylight Chemical Information BioCAD Gaussian, Inc. Cache Scientific CompuDrug Wavefunction, Inc. 

HazardExpert was the first computer-based toxicity prediction expert system developed by CompuDrug Chemistry Ltd. [25] in 1985. HazardExpert predicts a range of toxicity endpoints including irritation, neurotoxicity, immunotoxic-ity, teratogenicity, mutagenicity, and carcinogenicity. The KB of HazardEx-... 

ProLogP (1992) An Expert System for the Calculation of log P, CompuDrug Chemistry Ltd, Budapest. 

ProIogP, F. Darvas, CompuDrug Chemistry, Ltd., Budapest, Hungary, 1988. 

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