Property-based approaches

In this chapter, we describe substructure-based logP calculation approaches comprising fragmental and atom-based methods property-based approaches are discussed in Chapter 15. 

The importance of methods to predict log P from chemical structure was described in Chapter 14, which is focused on fragment- and atom-based approaches. In this chapter property-based approaches are reviewed, which comprise two main categories (i) methods that use three-dimensional (3D) structure representation and (ii) methods that are based on topological descriptors. 

Prediction Power of Property-based Approaches 399 15.4.4.2 Overlap in the Training and Benchmarking Sets... 

An approach that integrated structure-based drug design with physicochemical properties-based approaches to optimizing drug candidate... 

The hybrid approach tries to combine the model-based optimization approach with the heuristic approach, thereby, avoiding the problems of unavailability of models. In the initial stages, a property-based approach (where properties are obtained through model or experimental measurements) is applied and in the final stages (where models are usually easy to develop), a model-based optimization approach is applied (see for example, Gani (2004)). More work is needed to establish this technique for food-process applications. 

In general, reagent-based selection is much faster and more convenient to execute in the laboratory as compared with the product-based selection. On the other hand, the latter strategy usually provides more accurate results. There exists a potential to combine both approaches to achieve more optimal results, particularly in the case of large exploratory virtual combinatorial libraries, for which mass random synthesis and screening are not economically feasible. In this article, we demonstrated the usefulness of property-based approach for selection of optimal GPCR ligands. 

A.V., Tkachenko, S.E., Ivashchenko, A.A., and Savchuk, N.P. Structure-based versus property-based approaches in the design of G-protein-coupled receptor-targeted libraries. /. Chem. Inf. Comput. Sci. 2003, 43, 1553-1562. 

Property-Based Approaches to Design Rules for Reduced Toxicity... 

Structural feature is unique to the test set compounds. Hence the OECD guidelines recommend consideration of the applicability domain both from a property-based approach and also based on a structural assessment. 

Eljack P, Eden M, Kazantzi V, Qin X, El-Halwagi MM. Simultaneous process and molecular design — a property based approach. AIChE J 2007 35(5) 1232—9. 

Jaksland et al. (1995) developed a property based approach to synthesis of chemical processes which is based on utilising driving forces to characterise the effectiveness of alternative unit operations. Each separation process exploits specific property differences to facilitate purification of the various components in a stream. The key driving force, and corresponding key property, utilised by each technology is identified. Table 1 summarizes properties of several downstream purification operations used in biochemical processes (proposed values of feasibility indices can be found in Steffens et al. 2(KX)a). The approach relies on estimates of the physical properties of the components in the system. 

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