Published in Current Computer-Aided Drug Design, 2, 1-19, 2006 (Bentham Science Publishers Ltd.)
In Silico Technology for Identification of Potentially Toxic Compounds in Drug Discovery
by R. Didziapetris1, D. P. Reynolds2, P. Japertas1,3, D. Zmuidinavicius1 and A. Petrauskas1
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1 Pharma Algorithms, Inc., A. Mickeviciaus 29, Vilnius 08117, Lithuania
2 REYTEK Ltd., 11C Rothsay Road, Bedford, UK MK40 3PP
3 Faculty of Chemistry, Vilnius University, Naugarduko 24, Vilnius 03225, Lithuania
Published in Journal of Drug Targeting, Vol. 11, No. 7, 391-406, 2003 (Taylor & Francis Health Sciences)
Classification Analysis of Pgp Substrate Specificity
by Remigijus Didziapetris1, Pranas Japertas1,2, Alex Avdeef3 and Alanas Petrauskas1
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1 Pharma Algorithms, Inc., A. Mickeviciaus 29, Vilnius 2004, Lithuania
2 Faculty of Chemistry, Vilnius University, Naugarduko 24, Vilnius 2006, Lithuania
3 pION INC., 5 Constitution Way, Woburn, MA 01801, USA
Published in Mini Reviews in Medicinal Chemistry, Vol. 3, No. 8, 797-808, 2003 (Bentham Science Publishers Ltd.)
Fragmental Methods in the Analysis of Biological Activities of Diverse Compound Sets
by Pranas Japertas1,2, Remigijus Didziapetris1 and Alanas Petrauskas1
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1 Pharma Algorithms, Inc., Tauro 12, Vilnius 2001, Lithuania
2 Vilnius University, Faculty of Chemistry, Naugarduko 24, Vilnius 2006, Lithuania
Published in Current Topics in Medicinal Chemistry, Vol. 3, No. 11, 1301-1314, 2003 (Bentham Science Publishers Ltd.)
Guest Editor: Roberta Bursi, N.V. Organon
Progress in Toxinformatics: The Challenge of Predicting Acute Toxicity
by Donatas Zmuidinavicius1, Pranas Japertas1, Remigijus Didziapetris1 and Alanas Petrauskas2
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1 Pharma Algorithms, Inc., Tauro 12, Vilnius 2001, Lithuania
2 Pharma Algorithms, Inc., 591 Indian Rd, Toronto, ON, Canada, M6P 2C4
Published in QSAR & Combinatorial Science, Vol. 22, No. 4, 466-475, 2003 (WILEY-VCH Verlag GmbH)
Substructure versus Whole-molecule Approaches for Calculating LogP
by Raimund Mannhold1 and Alanas Petrauskas2
Summary:
A comparative validity check of different LogP calculation algorithms
using drug-like compounds. The compared algorithms were developed using
different approaches: CLOGP - fragmental constructionist, KOWWIN - fragmental
reductionist, AB/LogP - fragmental combined, SciLogP Ultra - the "whole-molecule"
approach. The results confirm the validity of accelerated algorithm
development using the AB approach.
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1 Molecular Drug Research Group, Heinrich-Heine-Universität, Building
22.03, Universitätsstraße 1, 40225 Düsseldorf, Germany
2 Pharma Algorithms, Inc., 591 Indian Rd, Toronto, ON, Canada, M6P 2C4
Published in the Journal of Pharmaceutical
Sciences, Vol. 92, No. 3, 621-633, 2003 (Wiley-Liss, Inc.)
Classification Structure-Activity Relations (C-SAR) in Prediction
of Human Intestinal Absorption
by Donatas Zmuidinavicius1, Remigijus Didziapetris1, Pranas
Japertas1, Alex Avdeef2 and Alanas Petrauskas3
Summary:
A description of the AB/HIA filter development process, interpretation
of results in terms of permeability and absorption constraints, comparison
to other methods, and description of future development directions.
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1 Pharma Algorithms, Inc., Tauro 12, Vilnius 2001, Lithuania
2 pION INC., 5 Constitution Way, Woburn, MA 01801 USA
3 Pharma Algorithms, Inc., 591 Indian Rd, Toronto, ON, Canada, M6P 2C4
Published in Quantitative Structure-Activity Relationships, Vol. 21, No. 1, 23-37, 2002 (WILEY-VCH Verlag GmbH)
Fragmental Methods in the Design of New Compounds. Applications of
the Algorithm Builder
by Pranas Japertas1, Remigijus Didziapetris1 and Alanas Petrauskas2
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(272KB)
1 Pharma Algorithms, Inc., Tauro 12, Vilnius 2001, Lithuania
2 Pharma Algorithms, Inc., 591 Indian Rd, Toronto, ON, Canada,
M6P 2C4
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