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Chemistry medicinal

This list of drug properties provides an excellent framework for the discussions in the following chapters. [Pg.36]

3 Structure-Activity Considerations and Drug-Receptor Interactions [Pg.37]

An overview of these drug molecule properties allows further consideration of the definition of a pharmacophore provided two paragraphs previously (Wermuth, 2006)  [Pg.38]

In some molecules, the same set of atoms that comprise the molecule can be arranged in more than one way. The term isomer is used to describe each of the different versions of such a molecule. The term conformational isomerism is used to describe the process whereby a molecule undergoes transitions from one shape. The physical properties of the molecule remain the same it is simply the shape that has changed. This means that some versions of the molecule will be optimally suited to interact with the receptor site, while other versions may be less optimally suited, and other versions not at all suited. [Pg.38]

4 Cheminformatics, Bioinformatics, and Computer-Aided Molecular Design [Pg.39]


The search for structural fragments (substructures) is very important in medicinal chemistry, QSAR, spectroscopy, and many other fields in the process of perception of pharmacophore, chromophore, or other -phores. [Pg.291]

R. Todeschini, V Consormi, Handbook of Molecular Descriptors, in Methods and Principles in Medicinal Chemistry, Vol. 11, R. Mannhold, H. Kubinyi, H. Timmerman (eds.), Wiley-VCH, Weinheim, 2000. [Pg.433]

Readers interested in medicinal chemistry can obtain an excellent overview ft om the book The Practice of Medicinal Chemistry, edited by Wermuth [1]. The first edition is nicknamed The Green Bible by medicinal chemists. "The Red Bible written by Bbhm, Klebe, and Kubinyi describes the development of new drugs [2]. An overview of different classes of drugs and their mechanisms of action is given by Mutschler [3]. [Pg.597]

D P f Goodford 1985. A Computational Procedure for Determining Energetically Favorable Binding Sites on Biologically Important Macromolecules. Journal of Medicinal Chemistry 28 849-857. Molecular Discovery Ltd, Oxford, United Kingdom. [Pg.18]

Eriksson M A L, J Pitera and P A Kollman 1999. Prediction of the Binding Free Energies of New TIBO-like HIV-1 Reverse Transcriptase Inhibitors Using a Combination of PROFEC, PB/SA, CMC/MD, and Free Energy Calculations. Journal of Medicinal Chemistry 42 868-881. [Pg.650]

Jones-Hertzog D K and W L Jorgensen 1997. Binding Affinities for Sulphonamide Inhibitors witl Human Thrombin Using Monte Carlo Simulations with a Linear Response Method. Journal o Medicinal Chemistry 40 1539-1549. [Pg.651]

Kubinyi H 1995. The Quantitative Analysis of Structure-Activity Relationships. In Wolff M E (Editor) Burger s Medicinal Chemistry and Drug Discovery. 5th Edition, Volume 1. New York, John Wiley Sons, pp. 497-571. [Pg.735]

Chemometrics. Statistics and Computer Application in Analytical Chemistry. New York, Wiley-VCH. yer D C and P D J Grootenhuis 1999. Recent Developments in Molecular Diversity nputational Approaches to Combinatorial Chemistry. Annual Reports in Medicinal Chemistry 187-296,... [Pg.736]

History and Objectives of Quantitative Drug Design. In Hansch C, P G Sammes and J B lor (Editors) Comprehensive Medicinal Chemistry Volume 4. Oxford, Pergamon Press, pp. 1-31. emd H van de 1995. Chemometric Methods in Molecular Design. Weinheim, VCH Publishers. [Pg.736]

W P Walters and M A Murcko 1998. Can We Learn to Distinguish Between Drug-like and indrug-like Molecules Journal of Medicinal Chemistry 41 3314-3324. [Pg.736]

T A and H Kalayeh 1991. Applications of Neural Networks in Quantitative Structure-Activity ationships of Dihydrofolate Reductase Inhibitors, journal of Medicinal Chemistry 34 2824-2836. ik M and R C Glen 1992. Applications of Rule-induction in the Derivation of Quantitative icture-Activity Relationships. Journal of Computer-Aided Molecular Design 6 349-383. [Pg.736]

Charifson P S, J J Corkery, M A Murcko and W P Walters 1999. Consensus Scoring A Method fc Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures int Proteins. Journal of Medicinal Chemistry 42 5100-5109. [Pg.737]

Currunins D J, C W Andrews, J A Benfley and M Cory 1996. Molecular Diversity in Chemical Database Comparison of Medicinal Chemistry Knowledge Bases and Databases of Commercially Availabl Compounds Journal of Chemical Information and Computer Science 36 750-763. [Pg.737]

Desjarlais R L, R P Sheridan, G L Seibel, J S Dixon, ID Kuntz and R Venkataraghavan 1988. Using Shap Complementarity as an Initial Screen in Designing Ligands for a Receptor Binding Site of Know Three-Dimensional Structure. Journal of Medicinal Chemistry 31 722-729. [Pg.737]

J S, I Morize, P R Menard, D L Cheney, C Hulme and R F Labaudiniere 1999. New 4-Point irmacophore Method for Molecular Similarity and Diversity Applications Overview of the thod and Applications, Including a Novel Approach to the Design of Combinatorial iraries Containing Privileged Substructures. Journal of Medicinal Chemistry 42 3251-3264. [Pg.740]

Pastor M, G Cruciani and S dementi 1997. Smart Region Definition A New Way to Improve tl Predictive Ability and Interpretability of Three-Dimensional Quantitative Structure-Activi Relationships. Journal of Medicinal Chemistry 40 1455-1464. [Pg.741]

Sadowski J and H Kubinyi 1998. A Scoring Scheme for Discriminating Between Drugs and Nondrug Journal of Medicinal Chemistry 41 3325-3329. [Pg.741]

Sheridan R P, R Ndakantan, J S Dixon and R Venkataraghavan 1986. The Ensemble Approach to Distanc Geometry Application to the Nicotinic Pharmacophore. Journal of Medicinal Chemistry 29 899-906. [Pg.741]

G. L. Patrick, An Introduction to Medicinal Chemistry Oxford, Oxford (1995). [Pg.299]

Urea derivadves are of general interest in medicinal chemistry. They may be obtained cither from urea itself (barbiturates, sec p. 306) or from amines and isocyanates. The latter are usually prepared from amines and phosgene under evolution of hydrogen chloride. Alkyl isocyanates are highly reactive in nucleophilic addidon reactions. Even amides, e.g. sulfonamides, are nucleophilic enough to produce urea derivatives. [Pg.301]

Analytical chemists work to improve the ability of all chemists to make meaningful measurements. Chemists working in medicinal chemistry, clinical chemistry, forensic chemistry, and environmental chemistry, as well as the more traditional areas of chemistry, need better tools for analyzing materials. The need to work with smaller quantities of material, with more complex materials, with processes occurring on shorter time scales, and with species present at lower concentrations challenges analytical... [Pg.9]

Molecular modeling has evolved as a synthesis of techniques from a number of disciplines—organic chemistry, medicinal chemistry, physical chemistry, chemical physics, computer science, mathematics, and statistics. With the development of quantum mechanics (1,2) ia the early 1900s, the laws of physics necessary to relate molecular electronic stmcture to observable properties were defined. In a confluence of related developments, engineering and the national defense both played roles ia the development of computing machinery itself ia the United States (3). This evolution had a direct impact on computing ia chemistry, as the newly developed devices could be appHed to problems ia chemistry, permitting solutions to problems previously considered intractable. [Pg.157]

Urea and malonic acid give barbituric acid (7), a key compound in medicinal chemistry (see also Hypnotics, SEDATIVES, AND anticonvulsants) ... [Pg.299]

Cytokines, eg, interferons, interleukins, tumor necrosis factor (TNF), and certain growth factors, could have antitumor activity directiy, or may modulate cellular mechanisms of antitumor activity (2). Cytokines may be used to influence the proliferation and differentiation of T-ceUs, B-ceUs, macrophage—monocyte, myeloid, or other hematopoietic cells. Alternatively, the induction of interferon release may represent an important approach for synthetic—medicinal chemistry, to search for effective antiinflammatory and antifibrotic agents. Inducers of interferon release may also be useful for lepromatous leprosy and chronic granulomatous disease. The potential cytokine and cytokine-related therapeutic approaches to treatment of disease are summarized in Table 4. A combination of cytokines is a feasible modaUty for treatment of immunologically related diseases however, there are dangers inherent in such an approach, as shown by the induction of lethal disserninated intravascular coagulation in mice adrninistered TNF-a and IFN-y. [Pg.41]


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