The physicochemical properties of small molecules mainly include two categories: physicochemical characteristics of the chemical structure and ADMET feature predictions. Both types of information are quantified and characterized using various molecular descriptors, which describe the compound’s physicochemical behavior and pharmacokinetic properties. These parameters serve as important references for assessing compound drug-likeness during the drug development process, thereby effectively enhancing the efficiency and success rate of pharmaceutical research.
After a member submits small-molecule structural data to the TDEC platform and it passes administrative review, the Physicochemical Property Calculation Management System performs calculations and integration of the compound’s physicochemical properties and ADMET features. The resulting data are then returned and stored in the database. These results are also displayed on the front-end interface, allowing users to query and filter compounds based on specific feature criteria.
Although the physicochemical and ADMET data are predictive, they can effectively assist drug development researchers in evaluating compound feasibility and drug-likeness. For example, Lipinski’s Rule of Five in the Drugable classification can serve as an important indicator for determining a compound’s oral drug potential, providing valuable guidance during early-stage drug development.
The calculation of physicochemical properties on the TDEC platform is supported by Open Babel and RDKit [1–3];
the 2D structure editing and visualization interface is built on JSME [4];
3D structure visualization is rendered interactively using JSmol [5];
and ADMET feature predictions are obtained via the ADMETlab 3.0 platform [6].