ADMETron: An AI-driven SaaS platform for comprehensive ADMET prediction and compound prioritisation

Abstract

ONTOSIGHT(R) ADMETron is a high-performance SaaS based AI platform designed for the rapid profiling and visualization of ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties. The platform integrates a highly interactive web interface with a robust predictive engine, enabling the batch processing of compounds for high-throughput virtual screening. The core engine employs an ensemble model that combines recurrent neural network (RNN)-derived embeddings from SMILES strings with physicochemical descriptors, which are fed into gradient boosting machines (GBMs). This architecture provides accurate predictions across 34 distinct ADMET endpoints, encompassing critical categories such as physicochemical properties, absorption, CYP450 inhibition, hERG toxicity, and mutagenicity. The platforms superior performance is quantitatively validated by its top-tier ranking on the Therapeutics Data Commons (TDC) ADMET Benchmark Group, demonstrating robustness and generalizability with notable results including 2nd place for Ames mutagenicity (AUROC 0.870) and 2nd place for LD50 (MAE 0.573). In addition to its predictive capabilities, ADMETron introduces a novel SAR analysis framework that enables real-time comparison of multiple compounds and approved drugs through an interactive radar graph visualization. Comparative evaluation against widely used online ADMET platforms demonstrated broader endpoint coverage, including pharmacokinetic, physicochemical, and medicinal chemistry assessments within a unified environment. The combination of benchmark-validated predictive performance, comprehensive ADMET profiling, and advanced visualization tools positions ADMETron as a next-generation platform for virtual screening, lead optimization, and data-driven decision-making in modern drug discovery (https://admetron.partex.ai/).