Download e-book for kindle: Computer-Aided Molecular Design: Theory and Applications by Jean-Pierre Doucet, Jacques Weber

By Jean-Pierre Doucet, Jacques Weber

ISBN-10: 0122212851

ISBN-13: 9780122212857

The computer-aided layout of novel molecular structures has certainly reached the degree of a mature self-discipline providing a large variety of instruments to be had to nearly any chemist. despite the fact that, there are few books coveringmost of those innovations in one quantity and utilizing a language that may quite often be understood via scholars or chemists with a constrained wisdom of theoretical chemistry. the aim of this ebook is exactly to check, in this sort of language, either methodological points and demanding purposes of computer-aided molecular layout (CAMD), with a distinct emphasis on drug layout and protein modeling.Using a number of examples starting from molecular types to shapes, surfaces, and volumes, Computer-Aided Molecular layout offers insurance of the function molecular pix play in CAMD. The textual content additionally treats the very thought of the constitution of molecular structures by way of offering either a number of the experimental concepts giving entry to it and the most typical version developers in line with strength fields. Separate chapters are dedicated to different vital issues in CAMD, resembling Monte Carlo and molecular dynamics simulations; commonest quantum chemical tools; derivation and visualization of molecular homes; and molecular similarity. eventually, thoughts utilized in protein modeling and drug layout, comparable to receptor mapping and the pharmacophore method, are provided and illustrated by way of numerous examples.The publication is addressed to scholars and researchers who desire to input this new fascinating box of molecular sciences, but in addition practitioners in CAMD as a accomplished resource of clean details of their field.Key beneficial properties* offers a entire advent tocomputer-aided molecular layout* Describes functions of CAMD by using quite a few examples* Emphasizes techniques utilized in protein modeling and drug layout* contains separate chapters dedicated to different vital themes in CAMD, such as:* Monte Carlo and molecular dynamics simulations* universal quantum chemical tools* Derivation and visualization of molecular houses* Molecular similarity"

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Coherence: the fact that a scene generally exhibits locally some regularity is capitalized at various degrees to limit the calculations and speed up the process. For reviews, see, for instance, Sutherland et al. [21] and Clark [22]. Algorithms work either on the object space (on the real location of the objects in the scene), or in the image space (looking only at what must appear on the screen). These later applications are more clearly relevant to raster devices (examining each pixel of the image) and are largely dedicated to hidden surface removal, while the former applications can also treat hidden lines for calligraphic pictures.

The octree method, which can represent any type of object, is also usable without modifications. A surface subdivision algorithm which directly considers curved surfaces has been proposed [36, 36a, 36b]. 31 Successive steps in the Roberts' hidden line removal algorithm (adapted from Rogers with permission [2]*). *Reference from Chapter 1.

Polygons are arranged in a priority order based on their depth (those nearer the viewer having a higher priority}. Then they are "painted" on to the frame buffer {through scan conversion} starting with the furthest polygons. Rather than a pixel-by-pixel comparison, as in the z-buffer, visibility is calculated using geometrical criteria, taking advantage of the coherence of polygons in depth. The method looks very simple, but only at first glance, since each polygon cannot be entered independently, and for each one, intersections with all other polygons are to be investigated.

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Computer-Aided Molecular Design: Theory and Applications by Jean-Pierre Doucet, Jacques Weber

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