ICliff Taylor's version: Robust and Efficient Activity Cliff Determination.

ABSTRACT: Activity cliffs represent an important challenge to tackle in cheminformatics and drug design. One of the most common indicators to quantify them is the SALI index. Here we expose mathematical limitations of SALI's formulation, the most evident: it is undefined in instances where the similarity between two molecules is one. We show how using a simple Taylor's series can aid this main problem, yielding a defined expression that can capture the ranking information from the original SALI. The second issue to solve is the quadratic complexity of using SALI to describe the roughness of the activity landscape of a set. Here, we propose iCliff, an indicator that can quantify the roughness in linear complexity. For this, we leverage the iSIM framework to obtain the average similarity of the set an

SUBMITTER: Lopez-Perez K 

PROVIDER: S-EPMC11952408 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature