Machine learning models for drug–target interactions: current knowledge and future directions
Highlights•Chemical descriptors in modeling drug-target interaction.•Modeling approaches
in drug-target interaction prediction.•Machine learning and deep learning models in drug …
in drug-target interaction prediction.•Machine learning and deep learning models in drug …
[HTML][HTML] Exploring the Thioredoxin System as a Therapeutic Target in Cancer: Mechanisms and Implications
R Seitz, D Tümen, C Kunst, P Heumann, S Schmid… - Antioxidants, 2024 - mdpi.com
Cells constantly face the challenge of managing oxidants. In aerobic organisms, oxygen
(O2) is used for energy production, generating reactive oxygen species (ROS) as byproducts …
(O2) is used for energy production, generating reactive oxygen species (ROS) as byproducts …
Drug–target affinity prediction using graph neural network and contact maps
Computer-aided drug design uses high-performance computers to simulate the tasks in drug
design, which is a promising research area. Drug–target affinity (DTA) prediction is the most …
design, which is a promising research area. Drug–target affinity (DTA) prediction is the most …
Molecular dynamics simulation and pharmacokinetics studies of ombuin and quercetin against human pancreatic α-amylase
Diabetes mellitus (DM) is a group of metabolic disorders characterised by chronic
hyperglycaemia. DM is currently one of the top ten causes of death in humans. Chronic …
hyperglycaemia. DM is currently one of the top ten causes of death in humans. Chronic …
Spike protein recognizer receptor ACE2 targeted identification of potential natural antiviral drug candidates against SARS-CoV-2
Abstract Angiotensin-converting enzyme 2 (ACE2), also known as peptidyl-dipeptidase A,
belongs to the dipeptidyl carboxydipeptidases family has emerged as a potential antiviral …
belongs to the dipeptidyl carboxydipeptidases family has emerged as a potential antiviral …
Therapeutic potential of Chromolaena odorata phyto-constituents against human pancreatic α-amylase
Abstract Type II Diabetes Mellitus (DM) is caused by insulin resistance in peripheral tissue
and impaired insulin secretion through a dysfunction of the pancreatic β-cell. Acarbose is an …
and impaired insulin secretion through a dysfunction of the pancreatic β-cell. Acarbose is an …
The use of global and local reactivity descriptors of conceptual DFT to describe toxicity of benzoic acid derivatives
C Ramírez-Martínez, LA Zárate-Hernández… - Computational and …, 2023 - Elsevier
The present study explores the use of global and local quantum reactivity descriptors and
conceptual density functional theory (cDFT), as well as descriptors of atomic-quantum …
conceptual density functional theory (cDFT), as well as descriptors of atomic-quantum …
Structure-based screening and molecular dynamics simulation studies for the identification of potential acetylcholinesterase inhibitors
Alzheimer's disease (AD) is an irreversible, progressive neurodegenerative disease
characterised by the appearance of amyloid β plaques and neurofibrillary tangles in the …
characterised by the appearance of amyloid β plaques and neurofibrillary tangles in the …
[HTML][HTML] Computational design of novel tau-tubulin kinase 1 inhibitors for neurodegenerative diseases
The tau-tubulin kinase 1 (TTBK1) protein is a casein kinase 1 superfamily member located at
chromosome 6p21. 1. It is expressed explicitly in the brain, particularly in the cytoplasm of …
chromosome 6p21. 1. It is expressed explicitly in the brain, particularly in the cytoplasm of …
ADME profiling, molecular docking, DFT, and MEP analysis reveal cissamaline, cissamanine, and cissamdine from Cissampelos capensis Lf as potential anti …
The current pharmacotherapies for Alzheimer's disease (AD) demonstrate limited efficacy
and are associated with various side effects, highlighting the need for novel therapeutic …
and are associated with various side effects, highlighting the need for novel therapeutic …