Journal of chemical information and modeling

2026

Targeting BCL-2 through Deep Learning-Based Drug Repurposing: A Multimodal Approach Combining Diffusion-Based Generative Modeling, Neural Relational Inference, and In Vitro Validation.

doi:10.1021/acs.jcim.6c01299 ·PMID:42734502

Accurate identification of repurposable BCL-2 ligands requires not only plausible bound complex structures but also a dynamic description of how ligand binding reshapes residue-level communication. Here, we present a multimodal BCL-2 repurp…

2025

Integrated Virtual Screening Approach Identifies New CYP19A1 Inhibitors.

doi:10.1021/acs.jcim.5c00204 ·PMID:40106333

The human cytochrome P450 19A1 (CYP19A1, aromatase) is a heme-containing protein catalyzing the final steps of the biosynthesis of the steroid hormone 17β-estradiol. It is a key target for the treatment of sex-hormone-related disorders due …

2017

Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors.

doi:10.1021/acs.jcim.7b00222 ·PMID:28776988

Cytochrome P450 aromatase (CYP19A1) plays a key role in the development of estrogen dependent breast cancer, and aromatase inhibitors have been at the front line of treatment for the past three decades. The development of potent, selective …