Receptor surface models

Hahn M (1995) Receptor surface models. 1. Definition and construction. J Med Chem 38 2080-2090... 

Hahn M, Rogers D (1998) Receptor surface models. In Kubinyi H, Folkers G, Martin YC (eds) 3D QSAR in drug design, vol. 3 Recent Advances. Kluwer, Dordrecht, pp 117-133 Haji-Momenian S, Rieger JM, Macdonald TL, Brown ML (2003) Comparative molecular field analysis and QSAR on substrate binding to cytochrome P450 2D6. Bioorg Med Chem 11 5545-5554... 

Schmidt TJ, Gurrath M, Ozoe Y (2004) Stmcture-activity Relationships of j eco-Prezizaane and Picrotoxane/Picrodendrane Terpenoids by Quasar Receptor-surface Modelling. Bioorg Med Chem 7 2857... 

Hahn, M. (1995). Receptor Surface Models. 1. Definition and Construction. J.MedChem., 38,... 

Hahn, M., Rogers, D. Receptor surface models. 2. Apphcation to quantitative structure-activity studies. J. Med, Chem, 1995, 38, 2091-2102. 

Hahn, M. and Rogers, D. (1998) Receptor surface models, in 3D QSAR in Drug Design, Vol. 3 (eds H. Kubinyi, G. Eolkers and YC. Martin), Kluwer/ ESCOM, Dordrecht, The Netherlands, pp. 117-133. 

Vedani, A., Dobler, M. and Zbinden, P. (1998) Quasi-atomistic receptor surface models a bridge between 3-D QSAR and receptor modeling. /. Am. Chem. Soc., 120, 4471-4477. 

Further additions to the 3D-QSAR arsenal include comparative molecular similarity indices analysis (CoMSIA) [15], 4D-QSAR [16], COMPASS [17], receptor surface models [18], the pseudoreceptor approach [19], ComPharm [20], and comparative molecular surface analysis (CoMSA) [21], 3-D-invariant, alignment-free descriptor systems such as comparative molecular moment analysis (CoMMA) [22], EVA [23], WHIM [24], and ALMOND [25], have also become available. A survey of the 3D-QSAR literature reveals 1154 entries in the Chemical Abstracts Plus database of these, 79% are journal publications, 19% are conference proceedings, and four are patents related to, or using, 3D-QSAR models. As the number of potential targets amenable to drug discovery is increasing exponentially, it is likely that 3D-QSAR models and methodologies will continue to be developed in the next decade. 

Fig. (27). Structures of the 30 convulsant/insecticidal terpenoids of the seco-prezizaane (1-13) and picrotoxane/picrodendrane types (14-30) whose binding data to rat and housefly GABA receptors were included in the Quasar receptor-surface modelling study [163].

Fig. (29). Predicted vs. experimental binding energies (AG°, kcal mol 1) for the receptor surface models of the housefly (left) and rat (right) binding sites. Open circles represent compounds of the training set, filled dots those of the test set. For details see [163].

Fig. (30). Pseudoanisatin (PSA, insect-selective A) and veranisatin A (VER, non-selective, B) shown inside the fly (top) and rat (bottom) receptor surface models (from [163]).

Quasar Quasi-atomistic receptor surface modelling... 

A quasi-atomistic receptor modehng technique was proposed to bridge receptor fitting by generating receptor surface models populated with atomistic properties [215]. This was an interesting approach since it allows for... 

M. A. Hahn,. Med. Chem., 38, 2080 (1995). Receptor Surface Models. 1. Definition and Construction. M. A. Hahn and D. Rogers, ]. Med. Chem., 38, 2091 (1995). Receptor Surface Models. 2. Application to Quantitative Structure Activity Relationship Studies. 

Anaheim, CA, COMP 107. Receptor Surface Models as a Guide to Drug Discovery. 

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