This property is valid only regarding the HIV-1 RT; HEPT ligands are inactive

against HIV-2 or other retroviruses. The NNRTI exclusive specificity for the HIV-1 RT is attributed to the presence—at the level of this enzyme (and not in the case of find more other RT or DNA polymerases)—of a flexible extreme hydrophobic pocket in which HEPT derivatives (different from natural substrate analogs) fit and can be bound (Ji et al., 2007; Wang et al., 2009; Bajaj et al., 2005). Fig. 2 The reference structure of HEPT derivatives Fig. 3 Typical examples of HEPT (1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine) derivatives The term ‘half maximal effective concentration’ (EC50) refers to the concentration of a drug, antibody, or toxicant, which induces a response between the baseline and maximum after some specified

exposure time. It is commonly used as a measure of a drug’s potency. The EC50 of a graded dose–response curve represents the concentration of a compound where 50 % of its maximal effect is observed. The EC50 of a quantal dose–response curve represents the concentration of a compound where 50 % of the population exhibits a response, after specified exposure duration (Luis et al., 2010). Various partial drugs which have been created would treat the HIV infection at various stages but no drug has been found yet to cure. Because of this, we need to comprehend the chemicals and mathematical models that could be applied as an extrapolation model to study the desired features of an anti-HIV drug. The best mathematical model that can quantitatively relate the anti-HIV activity with CHIR-99021 price the structural descriptors is the QSAR model (Quantitative Structure Activity Relationship). The QSAR analysis has been done for various groups of compounds and also for diverse sets of anti-HIV compounds (Goodarzi and Freitas, 2010; Bharate Methane monooxygenase and Singh, 2011; Goodarzi et al., 2009; Si et al., 2008). There is a trend to develop QSAR from a variety of this website methods.

In particular, genetic algorithm (GA) is frequently used as search algorithm for variable selections in chemometrics and QSAR (Yanmaz et al., 2011). Moreover, nonlinear statistical treatment of QSAR data is expected to provide models with better predictive quality as compared with linear models. In this perspective, artificial neural network (ANN) modeling has become quite common in the QSAR field (Afantitis et al., 2011; Zuperl et al., 2011). Extensive use of ANN, which does not require the “a priori” knowledge of the mathematical form of the relationship between the variables, largely rests on its flexibility (functions of any complexity can be approximated). In recent years, nonlinear kernel-based algorithm as kernel partial least squares (KPLS) has been proposed (Postma et al., 2011). KPLS can efficiently compute latent variables in the feature space by means of nonlinear kernel functions.