Computer Applications in Pharmaceutical Research and by Sean Ekins

By Sean Ekins

A special, holistic strategy protecting all features and levels of pharmaceutical examine and developmentWhile there are various texts devoted to person elements of pharmaceutical study and improvement, this specific contributed paintings takes a holistic and integrative method of using desktops in all stages of drug discovery, improvement, and advertising. It explains how functions are used at a number of levels, together with bioinformatics, information mining, predicting human reaction to medicinal drugs, and high-throughput screening. by way of delivering a finished view, the publication bargains readers a distinct framework and structures point of view from which they could devise suggestions to completely take advantage of using pcs of their agencies in the course of all levels of the invention and improvement process.Chapters are equipped into the next sections:* desktops in pharmaceutical study and improvement: a common evaluate* realizing ailments: mining complicated structures for wisdom* clinical details dealing with and adorning productiveness* desktops in drug discovery* pcs in preclinical improvement* desktops in improvement determination making, economics, and industry research* desktops in scientific improvement* destiny functions and destiny developmentEach bankruptcy is written through a number of prime specialists within the box and punctiliously edited to make sure a constant constitution and technique through the publication. Figures are used widely to demonstrate complicated suggestions and multifaceted methods. References are supplied in each one bankruptcy to let readers to proceed investigating a specific subject intensive. ultimately, tables of software program assets are supplied in lots of of the chapters.This is key analyzing for IT pros and scientists within the pharmaceutical in addition to researchers fascinated about informatics and ADMET, drug discovery, and expertise improvement. The book's cross-functional, all-phases strategy offers a distinct chance for a holistic research and review of computing device functions in pharmaceutics.

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Extra resources for Computer Applications in Pharmaceutical Research and Development

Example text

Pople made the program available in 1973. ) Nevertheless, ab initio calculations, despite all the élan associated with them, were still not very practical or helpful for pharmaceutically interesting molecules. Semiempirical molecular orbital methods (EHT, CNDO/2, MINDO/3) were the mainstays of quantum chemical applications (MINDO/3 [44] was Prof. Michael J. S. Dewar’s third refinement of a modified intermediate neglect-of-differential-overlap method). The prominent position of quantum mechanics led a coterie of academic theoreticians to think that their approach could solve research problems facing the pharmaceutical industry.

Hence compounds with fragments such as nitro or nitroso would score poorly, basically confirming what an experienced medicinal chemist already knew. The toxicological end points included carcinogenicity, mutagenicity, teratogenicity, skin and eye irritation, and so forth. Today, pharmaceutical companies routinely try to predict toxicity, metabolism, bioavailability, and other factors that determine whether a highly potent ligand has what it takes to become a medicine. But back in the 1980s, the science was just beginning to be tackled.

The MM2 force field [78, 79] gave better results than MMI. To fund his research, Allinger sold distribution rights for the program initially to Molecular Design Ltd. ) A program of special interest to the pharmaceutical industry was CLOGP. This program was developed by Prof. Al Leo (Pomona College) in the 1980s [80–82]. It was initially marketed through Daylight Chemical Information Systems (then of New Orleans and California). CLOGP could predict the lipophilicity of organic molecules. The algorithm was based on summing the contribution from each fragment (set of atoms) within a structure.

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