Rule-based computational alerts

Use of Rule-Based Computational Alerts in Early Discovery... 

Application of ultra-high-throughput in silico estimation of biopharmaceutical properties to the generation of rule-based computational alerts has the potential to improve compound selection to those drug candidates that are likely to prove less troublesome in their development. The extension of purely in silico methods to the realm of mechanistic simulation further enhances our ability to predict the impact of physiological and biochemical process on drug absorption and bioavailability. 

To date, many of the reported ADME/Tox models have been rule based. For example, some research groups have used relatively simple filters like the rule of 5 [93] and others [94] to limit the types of molecules evaluated with in silico methods and to focus libraries for HTS. However, being designed as rapid computational alert tools aimed at a single property of interest, they cannot offer a comprehensive picture when it comes to understanding ADME properties. 

Of course, class 4 is not valuable in medicinal chemistry. Such compounds have to be excluded from drug discovery processes as early as possible. At present, there are computer alert programs based on the Rule-of-5 or similar approaches that are used in preliminary screening to select and exclude compounds of class 4 [71]. Van de Waterbeemd indicated in 1998 that the four BCS classes of drugs can be determined solely by considering physicochemical descriptors such as molecular weight and PSA [72]. However, as mentioned in this chapter, those descriptors are too crude for the quantitative description of molecular size and H-bonding ability. 

Intrusion detection systems (IDS) are used as a computer network security tool and permit to alert an administrator in case of attack. The main goal of IDS is to detect and recognize network attacks in real time. Nowadays there exist different approaches for intrusion detection. It is signature analysis, rule-based method, embedded sensors, neural networks, artificial immune systems [1]—[6] and so on. The most of these IDS can detect the known attacks and have poor ability to detect new attacks. 

The heart of any expert system consists of a set of rules, sometimes referred to as a rule base or knowledge base, which has been put together by experts . The question of course arises of how to define (or find) the experts, but for the purposes of this discussion an expert is any human who has an opinion on the particular problem to be solved Expert systems are usually, but not necessarily, implemented on a computer (see, for example, the structural alert system later in this section). 

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