On the set of 53 trypsin inhibitors the affinity to the covalent bound ligands is modeled using linear (MLR) and non-linear (ANN) methods. Each compound is represented by 343 chemical descriptors. The hypothesis was that linear models are not sufficiently flexible to yield the best model, because in MLR (multiple regression analysis) the number of variables (descriptors) is limited by the numbe...

histamine h3 receptor subtype has been the target of several recent drug development programs. quantitative structure-activity relationship (qsar) methods are used to predict the pharmaceutically relevant properties of drug candidates whenever it is applicable. the aim of this study was to compare the predictive powers of three different qsar techniques, namely, multiple linear regression (mlr)...

OBJECTIVE Multiple linear regression (MLR) and machine learning techniques in pharmacogenetic algorithm-based warfarin dosing have been reported. However, performances of these algorithms in racially diverse group have never been objectively evaluated and compared. In this literature-based study, we compared the performances of eight machine learning techniques with those of MLR in a large, rac...

Orally administered drugs must overcome several barriers before reaching their target site. Such barriers depend largely upon specific membrane transport systems and intracellular drug-metabolizing enzymes. For the first time, the P-glycoprotein (P-gp) and cytochrome P450s, the main line of defense by limiting the oral bioavailability (OB) of drugs, were brought into construction of QSAR modeli...

A quantitative structure-property relationship (QSPR) study based on multiple linear regression (MLR) and artificial neural network (ANN) techniques is carried out to investigate the retention time behavior of some pesticides on the DB-5ms fused-silica column in gas chromatography. Five descriptors selected in the MLR model are: first component WHIM index (E1v), highest eigenvalue n.7 of burden...

Light Detection and Ranging (LiDAR) is a remote sensor able to extract three-dimensional information. Environmental models in forest areas have been benefited by the use of LiDAR-derived information in the last years. A multiple linear regression (MLR) with previous stepwise feature selection is the most common method in the literature to develop those models. MLR defines the relation between t...

Megazol is a highly active compound against Trypanosoma cruzi, and has become a core structure for the design of new trypanocidal agent. Recently, a new potent trypanocide agent Brazilizone A (a derivatives of megazol), was identified which presents an IC50 two fold more potent than the prototype megazol. This result has encouraged us to perform QSAR study on structurally-related 1,3,4-thiadiaz...

The implementation of corrosion detection in submarine pipelines is difficult, and a combined PCA-MLP prediction model proposed to improve the accuracy pipelines. Firstly, rate multiphase flow pipeline South China Sea simulated by De Waard 95 transient simulation software OLGA compared with actual rate; then, according data OLGA, principal component analysis (PCA) used reduce dimensionality fac...

The primary objective of the paper is to quantify the mass scattering and absorption efficiencies (MSE and MAE) of different aerosol source types observed at urban (Barcelona-BCN; MAE only), regional background (Montseny-MSY), and remote background (Montsec-MSA) sites in the northwestern (NW) Mediterranean region. To accomplish this, the authors applied a multi-linear regression model (MLR; Eqs...