期刊： JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2021; 35 (5)
Indoleamine 2,3-dioxygenase 1 (IDO1) is a heme-containing enzyme that catalyzes the first and rate-limiting step in catabolism of tryptophan via the k......
期刊： JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, ; ()
Human purine nucleoside phosphorylase (hPNP) plays a significant role in the catabolism of deoxyguanosine. The trimeric protein is an important target......
期刊： JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2020; 34 (5)
Host-guest binding is a challenging problem in computer simulation. The prediction of binding affinities between hosts and guests is an important part......
期刊： JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2020; 34 (11)
Experimental 3D structures of calcium channels with phenylalkylamines (PAAs) provide basis for further analysis of atomic mechanisms of these importan......
期刊： JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2020; 34 (11)
We propose a method to identify the correct binding mode of a ligand with a protein among multiple predicted docking poses. Our method consists of two......
期刊： JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2020; 34 (12)
Computational protein-ligand docking is well-known to be prone to inaccuracies in input receptor structures, and it is challenging to obtain good dock......
期刊： JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2020; 34 (12)
Anaplastic lymphoma kinase (ALK) has been thought to be a prospective target of anti-drug resistance design in treatment of tumors and specific neuron......
期刊： JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2020; 34 (8)
Cell-penetrating peptides (CPPs) are short length permeable proteins have emerged as drugs delivery tool of therapeutic agents including genetic mater......
期刊： JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2020; 34 (4)
The water-octanol partition coefficient is an important physicochemical property for small molecule drug design. Here, we report our participation in ......
期刊： JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2020; 34 (1)
Escherichia coli (E. coli) K1 is the most common Gram-negative bacteria cause of neonatal meningitis. The penetration of E. coli through the blood-bra......
期刊： JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2019; 33 (1)
We participatedin the Cathepsin S (CatS) sub-challenge of the Drug Design Data Resource (D3R) Grand Challenge 3 (GC3) in 2017 to blindly predict the b......
期刊： JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2019; 33 (3)
Drug Design Data Resource (D3R) continues to release valuable benchmarking datasets to promote improvement and development of computational methods fo......
期刊： JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2019; 33 (4)
Tetrahydroberberrubine (TU), an active tetrahydroprotoberberines (THPBs), is gaining increasing popularity as a potential candidate for treatment of a......
期刊： JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2019; 33 (4)
SIRT1 is an NAD+-dependent deacetylase, whose activators have potential therapeutic applications in the age-related, metabolic, neurode-generative and......
期刊： JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2019; 33 (5)
Although the mechanism of Alzheimer's disease (AD) is still not fully understood, the development of multifunctional AChE inhibitors remains a researc......
