The last group was a little bit more distant from the rest of data set (see scores’ plot in Fig. 4). The loadings table, also presented in Fig. 4, provides information about which descriptors or molecular properties were responsible for the samples classification. In PC1 or factor 1, electronic (μ, ESP charges, α), steric/hydrophobic (MR), hydrophobic (ClogP),

apparent partition (ClogD pH5.0), and geometric (MSA, ASA_H, SASA) properties presented higher loading values. It is noteworthy BTK inhibitor that steric and geometric properties are related to the molecular shape. Electronic and stereochemical properties can be considered as the most important requirements in the molecular recognition process. In PC2, basically electronic (EHOMO, EPS charges) and geometric (PSA) properties influenced the samples classification. The descriptor PSA corresponds to the molecular surface belonging to polar atoms and is well correlated with passive molecular transport through membranes, allowing the prediction of transport properties of drugs ( Ertl et al., 2000). Moreover, the plot of sample residual Navitoclax versus Malahanobis distance (also in Fig. 4) indicated there were no outliers. The sample residual threshold (light green line) is based upon a ninety-five percent of confidence level interval set internally in Pirouette 3.11(Infometrix,

Inc., 1990–2003). The samples (peptides) did not exceed a threshold of 95%, meaning the calculated properties were sufficient to describe the structural features of the entire data set. Complementary findings were obtained for the both methods, PCA and HCA, as can be seen in the dendrogram of samples (Fig. 5). Three Suplatast tosilate clusters were formed according to the samples’ similarity indices: a red group with fifty-five

percent of similarity, a blue group with forty-seven percent, and a green group with sixty-six percent of similarity. It is well-known that the easiest way to reveal 3D structural features common to a set of molecules is the use of superposition procedures. The red group (55% similarity), which is composed by ebw (YSIVAGC), pM2c (YAIGYSC), and t0v (YIIGYSC), was aligned on basis of the backbone atoms positions. The root-mean square deviation (RMSD) value was lower than 1 Å (0.79 Å), which means the atoms’ positions were not so different, and the structural integrity seems to be maintained. To visualize the patterns of amino acid substitution (side chains), the electrostatic and lipophilic potential maps (MEP and MLP) were calculated onto the peptide molecular surfaces, which can translate the shape of any molecular system. MEP and MLP can be interpreted through a color range scheme, which varies depending on the software used for calculation.