By G.-A. Hoyer (auth.), E. C. Herrmann, R. Franke (eds.)

ISBN-10: 3662031418

ISBN-13: 9783662031414

ISBN-10: 3662031434

ISBN-13: 9783662031438

The Ernst Schering examine origin backed its fifteenth workshop in Berlin on October 19-21, 1994. top scientists from Europe and North the USA have been invited to debate computer-aided drug layout in business study. Computer-aided drug layout is a truly fascinating box and an intellec­ tual problem, like taking part in chess. yet those purposes are not any longer suf­ ficient to justify utilizing this technique in undefined, in the event that they ever have been. Fig. 1. The individuals of the workshop VI Preface for this reason, after we, including Prof. Hoyer, began to take into consideration this workshop, our intentions quick turned transparent. We weren't rather a lot drawn to the very newest advancements of equipment or in computer-aided drug layout itself - adequate meetings have handled those issues. even if, we have been very drawn to the usefulness and boundaries of computer-aided drug layout within the indu­ strial examine technique. much has replaced within the pharmaceutical lately. those adjustments are gaining momentum, so it's the correct time to contemplate the function of computer-aided drug layout during this altering environment.

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Extra info for Computer Aided Drug Design in Industrial Research

Example text

Follow-up............................................. A Collaboration with a Computer Specialist that Led to the Development of 3D Searching and De Novo Drug Design (1986-1990) ..................... The Original Problem and Its Solution ....................... Concurrent Collaborations Between the Two Groups . . . . . The Big Payoff . . . . . . . . . . . . . . . . . . . . Spin-offs............. . . . . . . . . . . . . . . . .. Examples of Less Dramatic, but Interesting, Contributions I Made to Drug Discovery Projects .........................

This compound was noteworthy for its low molecular weight, absence of chiral centers, and synthetic accessibility in three steps. An X-ray crystallographic structure of the closely related 4-hydroxy-6-phenyl-3-benzylthio-2H-pyran-2-one (Fig. 5c) bound to HIV1 protease was consistent with the initial binding hypothesis. In this complex, structural water-301, found in all peptide-based HIV protease inhibitor crystallographic structures, was replaced by the lactone moiety of the pyrone ring. The examples I have discussed are representative of various types of CADD applications, involving different methodologies, in drug discovery projects.

I will not consider in detail those relationships that were not successful because it often is hard to pinpoint the reasons for this. However, I will provide some personal generalizations concerning the atmosphere that fosters collaboration. Since this is a personal account, other's experiences may differ and other's recollection of the same events may also differ. 1 The Original Problem and Its Solution Soon after Abbott started a project to define a Dl selective dopamine agonist, a synthetic chemist on the project approached me for modeling help.

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Computer Aided Drug Design in Industrial Research by G.-A. Hoyer (auth.), E. C. Herrmann, R. Franke (eds.)


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