过去一年中添加的文章，按日期排序
Structure-Based Drug Design with a Deep Hierarchical Generative Model
JA Weller, R Rohs - … of Chemical Information and Modeling, 2024 - ACS Publications
1 天前 - … molecular generation. Its capabilities include dramatically increasing virtual
screening … tasks, including de novo generation, molecular optimization, scaffold hopping, linker …
screening … tasks, including de novo generation, molecular optimization, scaffold hopping, linker …
[HTML][HTML] In silico exploration of potential PRKG1 Inhibitors: A comprehensive study using MTIOPEN Screening, molecular Docking, and MD simulation
AR Alanzi, BA Alhaidhal, FM Alsulais - Journal of King Saud University …, 2024 - Elsevier
2 天前 - … This study focuses on computational screening of the drug library to identify potential
… combines virtual screening, molecular docking, and molecular dynamics (MD) simulation. …
… combines virtual screening, molecular docking, and molecular dynamics (MD) simulation. …
Predictive modeling of dielectric properties in crosslinked polyphenylene oxide systems: Molecular dynamics simulations and experimental validation
X Wu, Z Fang, X Zhu, C Luo, D Li, Q Liu… - … Engineering & Science - Wiley Online Library
2 天前 - … The preparation process of the samples in this study is illustrated in Figure 2.
After undergoing mass conversion based on molecular weight and amount of substance, the …
After undergoing mass conversion based on molecular weight and amount of substance, the …
In Silico Identification of Selective KRAS G12D Inhibitor via Machine Learning‐Based Molecular Docking Combined with Molecular Dynamics Simulation
P Nadee, N Prompat, M Yamabhai… - Advanced Theory and … - Wiley Online Library
2 天前 - … This study aimed to identify potential drug candidates targeting KRAS G12D using
combined machine learning, virtual screening, molecular docking, and molecular dynamics (…
combined machine learning, virtual screening, molecular docking, and molecular dynamics (…
In silico exploration of deep-sea fungal metabolites as inhibitor of Ebola and Marburg VP35 and VP40
AR Alanzi, MF Alajmi, MS Al-Dosari, MK Parvez… - PLOS …, 2024 - journals.plos.org
2 天前 - … such as virtual screening and molecular docking have triggered a … Virtual screening
uses the capacity of computational … -scale experimental studies [22, 23]. A key component of …
uses the capacity of computational … -scale experimental studies [22, 23]. A key component of …
Rosmarinic Acid as a Potential Multi-targeted Inhibitor for SAR-CoV-2: An In silico Virtual Screening Approach
S Kumar, V Kumar - Coronaviruses, 2024 - ingentaconnect.com
3 天前 - … The molecular docking studies of rosmarinic acid have been performed with precursors
of coronavirus 2 (SARSCoV-2). During the molecular docking study, … to perform docking …
of coronavirus 2 (SARSCoV-2). During the molecular docking study, … to perform docking …
Structure-based virtual screening approach for identifying DNA gyrase inhibitors of mycobacterium tuberculosis
A Surega, A Vadivelu - International Journal of …, 2024 - openj.edwiserinternational.com
3 天前 - … based virtual screening technique that relied on docking scores. Molecular docking
data … protein and molecules exhibiting low-energy conformations. GLIDE (Gridbased Ligand …
data … protein and molecules exhibiting low-energy conformations. GLIDE (Gridbased Ligand …
Integration of High-Resolution LC-Q-TOF Mass Spectrometry and Multidimensional Chemical− Biological Analysis to Detect Nanomolar-Level Acetylcholinesterase …
JN Zhang, ZD Pei, WY Wang, MY Zhao… - Journal of Agricultural …, 2024 - ACS Publications
4 天前 - … -MS, PCA, and cluster analysis. (22) To further discover active components in plants,
virtual screening such as molecular docking has gradually emerged due to its advantages …
virtual screening such as molecular docking has gradually emerged due to its advantages …
Identification of Potential Dipeptidyl Peptidase 4 Inhibitors from the ConMedNP library by Virtual Screening, and Molecular Dynamics Methods
TFH Merlin, MB Maraf, S Petry, BA Ateba, AO Pascal… - Heliyon, 2024 - cell.com
4 天前 - In this study, we screened novel dipeptidyl peptidase IV (DPP4) inhibitors from the
ConMedNP library consisting of 3507 molecules. Interestingly, molecular docking, ADMET, …
ConMedNP library consisting of 3507 molecules. Interestingly, molecular docking, ADMET, …
Discovery of Potent Selective HDAC6 Inhibitors with 5-Phenyl-1H-indole Fragment: Virtual Screening, Rational Design, and Biological Evaluation
X Li, C Wang, X Chai, X Liu, K Qiao, Y Fu… - … and Modeling, 2024 - ACS Publications
4 天前 - … learning model, molecular docking, and molecular dynamics simulation technology
to construct a virtual screening … via decomposition free-energy analysis. The discovery of …
to construct a virtual screening … via decomposition free-energy analysis. The discovery of …