By Andrew R. Leach,V.J. Gillet
This publication goals to supply an creation to the main concepts of chemoinformatics. it's the first textual content written particularly for this box. the 1st a part of the e-book offers with the illustration of 2nd and 3D molecular buildings, the calculation of molecular descriptors and the development of mathematical types. the second one half describes different vital issues together with molecular similarity and variety, the research of enormous information units, digital screening, and library layout. basic illustrative examples are used all through to demonstrate key options, supplemented with case stories from the literature.
Read or Download An Introduction to Chemoinformatics PDF
Similar physical & theoretical chemistry books
An In-Depth View of matters, Programming Practices, and Implementation of Key equipment Exploring the demanding situations of parallel programming from the point of view of quantum chemists, Parallel Computing in Quantum Chemistry completely covers themes suitable to designing and imposing parallel quantum chemistry courses.
The Chemistry of Nonaqueous Solvents, quantity V-A: ideas and simple Solvents offers the theoretical facets of nonaqueous answer chemistry self sustaining of solvent and knowledge on person solvent platforms. This quantity comprises chapters on solvation and complicated formation in protic and aprotic solvents; solvent basicity; ion-selective electrodes in nonaqueous solvents; nonaqueous solvents in natural electroanalytical chemistry; and anhydrous hydrazine and water-hydrazine combinations.
Interfacial Phenomena explores the extra basic houses of other liquid interfaces. This publication is split into 8 chapters, the place bankruptcy 1 establishes the fundamental techniques of the physics of surfaces, together with the houses of subject within the floor layer. Chapters 2 and three extra talk about the ideas of electrostatic and electrokinetic phenomena, respectively.
Of the myriad of heterocycles recognized to guy, the indole ring stands finest for its remarkably flexible chemistry, its huge, immense diversity of organic actions, and its ubiquity within the terrestrial and marine environments. The indole ring remains to be came across in traditional items and to be hired in man-made prescribed drugs and different fabrics.
Extra info for An Introduction to Chemoinformatics
An Introduction to Chemoinformatics by Andrew R. Leach,V.J. Gillet