CO₂ uptake prediction of metal–organic frameworks using quasi-SMILES and Monte Carlo optimization

Abstract

Metal-organic frameworks (MOFs) are organic-inorganic hybrid crystalline porous with high specific surface areas that have revolutionized materials science and adsorbent development. The research aims to investigate and develop QSPR (quantitative...

Ecotoxicological prediction of organic chemicals toward Pseudokirchneriella subcapitata by Monte Carlo approach

“…The mathematical equations of the applied statistical criteria are very well explained in the literature. 32,37 All designed QSAR models were statistically reliable and the numerical values of statistical quantities were found in acceptable ranges as reported in the literature. 33,34 In QSTR modelling of pEC 1).…”

“…The balance of the correlation method was used to compute TF1 whereas the IIC was added to the TF 1 to attain the modified target function TF 2 . 32 TF 1 = R TRN + R ITRN − | R TRN − R ITRN | × 0.1 TF 2 = TF 1 + IIC CAL × C Here, R TRN and R ITRN are the correlation coefficients for the training and invisible training sets, respectively. The C is an empirical coefficient or weight of IIC, here C = 0.2.…”

A QSAR model for predicting the corneal permeability of drugs – the application of the Monte Carlo optimization method

“…According to the published methodology we classified the obtained SA K s as promoters of the corneal permeability increase or decrease. [19][20][21][34][35][36] In Table 4 we enlist selected SA K s with their mechanistic interpretation while the complete list is given in Table S2 (ESI †). We present the analysis of molecular fragments' contribution to corneal permeability in Fig.…”

Quantitative structure–activity relationship modeling for predication of inhibition potencies of imatinib derivatives using SMILES attributes

“…The SMILES notations, split distribution, experimental pIC 50 , predicted pIC 50, and applicability domain of each compound are depicted in Table S1. The task of each set in developing the QSAR models was already described in the literature 31,32 .…”

“…In the present research modified target function (TF m ) i.e. the balance of correlation with IIC was employed to compute the DCW 32 . The following mathematical relationships are used to compute TF m : (3) The index of ideality if correlation for the calibration set (IIC CAL ) is calculated using the following equation:…”