Autodock vina adopts more accurate binding poses but autodock4 forms better binding affinity

NT Nguyen, TH Nguyen, TNH Pham… - Journal of Chemical …, 2019 - ACS Publications
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 …

[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 …

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 …

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 …

Identifying possible AChE inhibitors from drug-like molecules via machine learning and experimental studies

TH Nguyen, PT Tran, NQA Pham, VH Hoang… - ACS …, 2022 - ACS Publications
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 …

Rapid prediction of possible inhibitors for SARS-CoV-2 main protease using docking and FPL simulations

MQ Pham, KB Vu, TNH Pham, LH Tran, NT Tung… - RSC …, 2020 - pubs.rsc.org
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 …

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 …

Estimating AChE inhibitors from MCE database by machine learning and atomistic calculations

QM Thai, TH Nguyen, GB Lenon, HTT Phung… - Journal of Molecular …, 2025 - Elsevier
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 …

Searching for AChE inhibitors from natural compounds by using machine learning and atomistic simulations

QM Thai, TNH Pham, DM Hiep, MQ Pham… - Journal of Molecular …, 2022 - Elsevier
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) …

ADMET profiling and molecular docking of potential antimicrobial peptides previously isolated from African catfish, Clarias gariepinus

H Okella, E Okello, AG Mtewa, H Ikiriza… - Frontiers in Molecular …, 2022 - frontiersin.org
Amidst rising cases of antimicrobial resistance, antimicrobial peptides (AMPs) are regarded
as a promising alternative to traditional antibiotics. Even so, poor pharmacokinetic profiles of …