A key molecular dysfunction in heart failure is the reduced activity of the cardiac sarcoplasmic reticulum Ca-ATPase (SERCA2a) in cardiac muscle cells. Reactivating SERCA2a improves cardiac function in heart failure models, making it a validated targ...
Vascular endothelial growth factor receptor 2 (VEGFR-2) stands as a prominent therapeutic target in oncology, playing a critical role in angiogenesis, tumor growth, and metastasis. FDA-approved VEGFR-2 inhibitors are associated with diverse side effe...
The use of black box machine learning models whose decisions cannot be understood limits the acceptance of predictions in interdisciplinary research and camouflages artificial learning characteristics leading to predictions for other than anticipated...
Indoleamine 2,3-dioxygenase 1 (IDO1) is viewed as an extremely promising target for cancer immunotherapy. Here, we proposed a two-layer stacking ensemble model, IDO1Stack, that can efficiently predict IDO1 inhibitors. First, we constructed a series o...
In silico driven optimization of compound properties related to pharmacokinetics, pharmacodynamics, and safety is a key requirement in modern drug discovery. Nowadays, large and harmonized datasets allow to implement deep neural networks (DNNs) as a ...
Increasing reports of multidrug-resistant malaria parasites urge the discovery of new effective drugs with different chemical scaffolds. Protein kinases play a key role in many cellular processes such as signal transduction and cell division, making ...
Deep learning has made great strides in tackling chemical problems, but still lacks full-fledged representations for three-dimensional (3D) molecular structures for its inner working. For example, the molecular graph, commonly used in chemistry and r...
A virtual screening protocol based on machine learning models was used to identify mimetics of the natural product (-)-galantamine. This fully automated approach identified eight compounds with bioactivities on at least one of the macromolecular targ...
The metabolism of xenobiotics by humans and other organisms is a complex process involving numerous enzymes that catalyze phase I (functionalization) and phase II (conjugation) reactions. Herein we introduce MetScore, a machine learning model that ca...
The blood-brain barrier (BBB) as a part of absorption protects the central nervous system by separating the brain tissue from the bloodstream. In recent years, BBB permeability has become a critical issue in chemical ADMET prediction, but almost all ...