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. 2024 Mar 27;10(4):1026–1033. doi: 10.1021/acsinfecdis.4c00131

Table 1. Predictive Tools for the In Silico Evaluation of Drugs.

tool description reference
(i) Estimation Program Interface (EPI) Suite Data program (EPI Suite) provides quantitative structure–property relationship (QSPR) models to predict a variety of key chemical properties, fate and transport parameters, and acute and chronic toxicity thresholds to aquatic organisms based on chemical structure (49)
(ii) Toxicity Forecaster (ToxCast) compiles high-throughput in vitro toxicity data targeting lower levels of biological organization that are often subsequently linked to apical end points via adverse outcome pathways (AOPs); newly developed chemicals can be screened in ToxCast based on structural data (50)
(iii) Sequence Alignment to Predict Across Species Susceptibility (SeqAPASS) uses protein sequence alignment information to evaluate sequence similarity among a wide array of species and to estimate susceptibility of nontarget species (51)