Autodock vina adopts more accurate binding poses but autodock4 forms better binding affinity
The binding pose and affinity between a ligand and enzyme are very important pieces of
information for computer-aided drug design. In the initial stage of a drug discovery project …
information for computer-aided drug design. In the initial stage of a drug discovery project …
[HTML][HTML] Therapeutic potential of glutaminyl cyclases: Current status and emerging trends
JRM Coimbra, PI Moreira, AE Santos… - Drug Discovery …, 2023 - Elsevier
Glutaminyl cyclase (QC) activity has been identified as a key effector in distinct biological
processes. Human glutaminyl-peptide cyclotransferase (QPCT) and glutaminyl-peptide …
processes. Human glutaminyl-peptide cyclotransferase (QPCT) and glutaminyl-peptide …
Computational determination of potential inhibitors of SARS-CoV-2 main protease
ST Ngo, N Quynh Anh Pham, L Thi Le… - Journal of chemical …, 2020 - ACS Publications
The novel coronavirus (SARS-CoV-2) has infected several million people and caused
thousands of deaths worldwide since December 2019. As the disease is spreading rapidly …
thousands of deaths worldwide since December 2019. As the disease is spreading rapidly …
Development and evolution of human glutaminyl cyclase inhibitors (QCIs): an alternative promising approach for disease-modifying treatment of Alzheimer's disease
D Chen, Q Chen, X Qin, P Tong, L Peng… - Frontiers in Aging …, 2023 - frontiersin.org
Human glutaminyl cyclase (hQC) is drawing considerable attention and emerging as a
potential druggable target for Alzheimer's disease (AD) due to its close involvement in the …
potential druggable target for Alzheimer's disease (AD) due to its close involvement in the …
Identifying possible AChE inhibitors from drug-like molecules via machine learning and experimental studies
Acetylcholinesterase (AChE) is one of the most important drug targets for Alzheimer's
disease (AD) treatment. In this work, a machine learning model was trained to rapidly and …
disease (AD) treatment. In this work, a machine learning model was trained to rapidly and …
Rapid prediction of possible inhibitors for SARS-CoV-2 main protease using docking and FPL simulations
Originating for the first time in Wuhan, China, the outbreak of SARS-CoV-2 has caused a
serious global health issue. An effective treatment for SARS-CoV-2 is still unavailable …
serious global health issue. An effective treatment for SARS-CoV-2 is still unavailable …
Searching for potential acetylcholinesterase inhibitors: a combined approach of multi-step similarity search, machine learning and molecular dynamics simulations
QM Thai, MQ Pham, PT Tran… - Royal Society Open …, 2024 - royalsocietypublishing.org
Targeting acetylcholinesterase is one of the most important strategies for developing
therapeutics against Alzheimer's disease. In this work, we have employed a new approach …
therapeutics against Alzheimer's disease. In this work, we have employed a new approach …
Estimating AChE inhibitors from MCE database by machine learning and atomistic calculations
Acetylcholinesterase (AChE) is one of the most successful targets for the treatment of
Alzheimer's disease (AD). Inhibition of AChE can result in preventing AD. In this context, the …
Alzheimer's disease (AD). Inhibition of AChE can result in preventing AD. In this context, the …
Searching for AChE inhibitors from natural compounds by using machine learning and atomistic simulations
Acetylcholinesterase (AChE) is one of the most important drug targets for Alzheimer's
disease treatment. In this work, a combined approach involving machine-learning (ML) …
disease treatment. In this work, a combined approach involving machine-learning (ML) …
ADMET profiling and molecular docking of potential antimicrobial peptides previously isolated from African catfish, Clarias gariepinus
Amidst rising cases of antimicrobial resistance, antimicrobial peptides (AMPs) are regarded
as a promising alternative to traditional antibiotics. Even so, poor pharmacokinetic profiles of …
as a promising alternative to traditional antibiotics. Even so, poor pharmacokinetic profiles of …