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The log P Parameter as a Molecular Descriptor in the Computer - aided Drug Design - an Overview

Kujawski J., Popielarska H., Myka A., Drabińska B., Bernard M. K.

Computational Methods in Science and Technology

2012

Vol. 18, No. 2

81-88

The computer-aided drug design is an important tool in modern medicinal chemistry. Molecular lipophilicity, usually quantified as log P, is an important molecular characteristic in medicinal chemistry and also in rationalized drug design. The log P coefficient is well-known as one of the principal parameters for the estimation of lipophilicity of chemical compounds and determines their pharmacokinetic properties. This parameter has been measured using known experimental methods, but recently huge progress in determination of log P using computational chemistry methods is observed. The number of methodological publications about lipophilicity predictions has gradually increased over the last ten years, but the number of programs available for an on-line prediction of this important parameter remains limited. This paper presents some of log P prediction methods and very popular programs connected to this topic. The prediction of log P is highly important for the pharmaceutical industry since it limits time-consuming experiments to measure log P required to optimize pharmacodynamic and pharmacokinetic properties of hits and leads. Development of the methods reviewed in this paper concerning log P prediction seems to be a significant tendency in the modern pharmaceutical industry.

Program PASS. Wykorzystanie do przewidywania aktywności biologicznej w aspekcie badań nad nowymi lekami

Kujawski J., Bernard M. K., Dawidziak J., Janusz A., Kuźma W., Michałowski M., Lesyk R. B.

Laboratorium - Przegląd Ogólnopolski

2009

nr 6

34--36

Wzrostem bezpieczeństwa stosowania środków farmaceutycznych zainteresowane są zarówno towarzystwa naukowe, jak i przemysł. Potencjalnie niebezpieczne związki mogą zostać odrzucone na wczesnych etapach badań za pomocą aplikacji służącej do przewidywania aktywności biologicznej (program PASS). Program ten pozwala na wczesnych etapach prowadzonych badań wychwycić pewne działania niepożądane, co zwiększa efektywność realizowanych prac badawczych. W tym kontekście w niniejszej publikacji prezentujemy wyniki badań nad nowymi lekami, udokumentowanych w okresie ostatnich pięciu lat.

Both scientific associations and industry are interested in increasing the safety of pharmaceuticals. Potentially dangerous compounds could be filtered out at early stages of research and development by computer prediction (PASS program) of biological activity. It may recognize some unwanted activities at the early stage of research and development, providing the pharmacist with means to increase the efficiency of projects. We have also presented the results of research on the development of new drugs documented during the last 5 years.