Computational Medicinal Chemistry for Drug Discovery by Patrick Bultinck, Hans De Winter, Wilfried Langenaeker, Jan

By Patrick Bultinck, Hans De Winter, Wilfried Langenaeker, Jan P. Tollenare

Watching computational chemistry's confirmed worth to the advent of recent medications, this reference deals the strategies most often used by and academia for ligand layout. that includes contributions from greater than fifty pre-eminent scientists, Computational Medicinal Chemistry for Drug Discovery surveys molecular constitution computation, intermolecular habit, ligand-receptor interplay, and modeling responding to industry calls for in its choice and authoritative remedy of issues. The booklet examines molecular mechanics, semi-empirical equipment, wave function-based quantum chemistry, density practical conception, three-D constitution iteration, and hybrid methods.

Show description

Read Online or Download Computational Medicinal Chemistry for Drug Discovery PDF

Best pharmacy books

Free Energy Calculations in Rational Drug Design

Loose power calculations symbolize the main actual computational approach to be had for predicting enzyme inhibitor binding affinities. Advances in computing device strength within the Nineteen Nineties enabled the sensible program of those calculations in intent drug layout. This booklet represents the 1st accomplished evaluate of this growing to be sector of analysis and covers the elemental idea underlying the strategy, a variety of cutting-edge techniques designed to enhance throughput and dozen examples in which loose power calculations have been used to layout and review capability drug applicants.

Fundamentals of Medicinal Chemistry

Acceptable essentially for pharmacy scholars, this undergraduate textbook introduces the fundamental chemical ideas and strategies utilized in drug discovery and layout with no requiring an in depth biology history. Later chapters describe the pharmacokinetics and metabolism of substances, and description the levels within the drug improvement technique.

Supramolecular Chemistry: From Biological Inspiration to Biomedical Applications

Supramolecular chemistry is usually defined because the learn of chemistry past the straightforward molecular point but it is usually forgotten what number of the pioneering su-pramolecular chemists regarded to molecular biology for his or her rules. the hunt for an aldolase enzyme mimic, the invention of crown ethers that transported potas-sium as successfully as valinomycin, and the synthesis of an antitubercular com-pound that resembled a transmembrane protein, all element to a organic inspira-tion.

The Organic Chemistry of Drug Synthesis, Volumes 1 to 4

Quantity four of this sequence is addressed essentially at practitioners within the box who search a short evaluation of the artificial routes that have been used to entry particular periods of healing brokers. This quantity covers the chemistry of these compounds which were granted a usa followed identify (USAN) within the 5 years among 1983 and 1987.

Additional info for Computational Medicinal Chemistry for Drug Discovery

Sample text

It is likely that reparameterization of GB/SA for a particular force field may improve the results for the force field. This has been demonstrated by Cheng et al. [61], who partly reparameterized the GB/SA model for the MMFF force field with a resulting significant improvement in performance. 43 kcal/mol from using the original GB/SA model with MMFF. A generalized Born model with parameters specifically tailored to the AMBER force field has been reported by Jayaram et al. [62]. The force field dependence on calculated conformational equilibria in aqueous solution has been demonstrated in a study of the strongly polar ionotropic glutamate Molecular Mechanics and Comparison of Force Fields 19 receptor agonist kainate [63].

31. Jorgensen WL, Maxwell DS, Tirado-Rives J. Development and testing of the OPLS allatom force field on conformational energetics and properties of organic liquids. J Am Chem Soc 1996; 118:11225–11236. 32. Tripos Inc. com. 33. , Van Opdenbosch N. 2 force field. J Comput Chem 1989; 10:982–1012. 34. Gundertofte K, Palm J, Pettersson I, Stamvik A. 21, and ChemX) and semiempirical (AM1 and PM3) methods. J Comp Chem 1991; 12:200–208. 35. Gundertofte K, Liljefors T, Norrby P-O, Pettersson I. A comparison of conformational energies calculated by several molecular mechanics methods.

57. Qiu D, Shenkin PS, Hollinger FP, Still WC. The GB/SA continuum model for solvation. A fast analytical method for the calculations of approximate Born radii. J Phys Chem A 1997; 101:3005–3014. 58a. Cramer CJ, Truhlar DG. Continuum solvation models: classical and quantum mechanical implementations. In: Lipkowitz KB, Boyd DB, eds. Reviews in Computational Chemistry. Vol. 6. New York: VCH Publishers, Inc, 1995:1–71. 58b. Cramer CJ, Truhlar DG. Implicit solvation models: equilibria, structure, spectra, and dynamics.

Download PDF sample

Rated 4.83 of 5 – based on 5 votes