One class consists of descriptor-based methods [ 23- 25] or with the help of class-specific tools that combine an efficient filtering step with elaborate, often machine-learning based, evaluation procedure that ensure the required specificity [ 26].
Relevant articles were reviewed according to a checklist in which the authors defined a set of criteria consisting of descriptors, quality items and study results that were considered essential for this review.
The encoding typically consists of molecular descriptors, also known as features or attributes.
M1 consists of five descriptors: AMW (molecular weight divided by the number of atoms), Se (sum of atomic Sanderson electronegativities), Pol (Polarity number), Mor29u (3D-Molecule Representatiof of Structures Based on Electron diffraction signal 29/unweighted) and ALOGP (Ghose Crippen octanol water partition coefficient).
As shown in Table 1, a linear QSAR for 482T polymorph consists of 5 descriptors; ESP-Max net atomic charge, ESP-Max net atomic charge for a N atom, Number of double bonds, min (#HA, #HD) [Quantum-Chemical PC], and Min e-n attraction for a C-C bond.
The selected model consists of three descriptors: erosions and ulcers, bleeding and vascular pattern (table 6).
9 The survey consists of 15 descriptors (11 sensory and 4 affective) that may characterize the patient's quality of their pain.
The SF-MPQ consists of 15 descriptors (11 sensory, 4 affective) that are rated on a 4-point intensity scale from zero (" none") to three (" severe").
It consists of 78 descriptors of the quantity and quality of pain which are grouped in four major domains (sensory, affective, evaluative and miscellanea) and 20 sub-domains with 1 to 5 descriptors each, to which intensity values are assigned.
After feature selection, a descriptor set consisting of 149 descriptors was used to build models in ADMET Predictor; all descriptors were used for RF and PLS.
