Multi-shelled ECIF: improved extended connectivity interaction features for accurate binding affinity prediction.

ABSTRACT:

Motivation

Extended connectivity interaction features (ECIF) is a method developed to predict protein-ligand binding affinity, allowing for detailed atomic representation. It performed very well in terms of Comparative Assessment of Scoring Functions 2016 (CASF-2016) scoring power. However, ECIF has the limitation of not being able to adequately account for interatomic distances.

Results

To investigate what kind of distance representation is effective for P-L binding affinity prediction, we have developed two algorithms that improved ECIF's feature extraction method to take distance into account. One is multi-shelled ECIF, which takes into account the distance between atoms by dividing the distance between atoms into multiple layers. The other is weighted ECIF, which weights

SUBMITTER: Shiota K 

PROVIDER: S-EPMC10625475 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature