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

Abstract

In the ecotoxicological risk assessment, acute toxicity is one of the most significant criteria.

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 Models for the Angiotensin-Converting Enzyme Inhibitory Activities of Short-Chain Peptides of Goat Milk Using Quasi-SMILES

“…The main advantage of the Monte Carlo method is the use of randomness to solve problems that, in principle, may be more or less deterministic. Nowadays, computers easily supply randomness to the interested user through random variable generators [50][51][52][53][54][55][56][57][58][59][60]. The models considered are certainly largely random.…”

Toxicological data bank bridges the gap between environmental risk assessment and green organic chemical design in One Health world

“…217 Recent advances include Lotfi et al's extraction of a series of structural attributes using mathematical models, which cover the favorable structural features to reduce algal toxicity and unfavorable ones for enhancing algal toxicity (Table 3). 218 4.3.3 Terrestrial toxicity-honeybee. The role of bees as beneficial insects is irreplaceable.…”

“…Descriptive features of chemical structures associated with algae toxicity extracted by Lotfi et al218 …”