GitHub

AutoDock-GPU: AutoDock for GPUs and other accelerators

Gradient-based local search methods (e.g. ADADELTA), as well as an improved version of Solis-Wets from AutoDock 4. Cuda and OpenCL paths to support a wide variety of target platforms based on GPU as ...
SciELO

Rational drug repurposing for alzheimer’s treatment using in-silico ligand and structure-based approaches

Alzheimer’s disease is a devastating neurodegenerative disorder characterized by memory loss and cognitive decline. New AD treatments are essential, and drug repositioning is a promising approach. In ...
C&EN

Design, Synthesis, and Biological Activity of Amine-Type Cyclopentanepyridinone Derivatives as HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors

Although there is still no cure for human immunodeficiency virus (HIV), the early introduction of highly active antiretroviral therapy (HAART) has been instrumental in significantly reducing mortality ...
GitHub

Huge difference between docking energy of autodock vina and autodock-gpu

i performed a docking simulation of tannin with tannase enzyme and docking result of vina_1.2.6_win.exe shows -9.387 Lowest Binding Energy whereas when docked with autodock-gpu.exe with command ...
IEEE

Discovery of Novel Antifungal Agents from Polygonatum odoratum Targeting 14-Alpha Demethylase Enzyme for the Treatment of Black Fungus (Mucormycosis)

Abstract: Significant rise in mucormycosis cases during the COVID-19 pandemic was observed in the year 2021, when the majority of infected cases were reported in country India. Mucormycosis is an ...
Scientific Research Publishing

Pawar, R.P. and Rohane, S.H. (2021) Role of AutoDock Vina in PyRx Molecular Docking. Asian Journal of Research in Chemistry, 14, 132-134.

ABSTRACT: Anxiety is a significant mental health issue that substantially affects an individual’s quality of life. Feelings of uneasiness, irritability, and sleep disturbances characterize it.
IEEE

Tackling the Moving Mutant Target: Taxifolin Derivatives as Novel Putative E571K Exportin-1 Inhibitors for KRAS-mutant Lung Adenocarcinoma

Abstract: Introduction: The association between drug resistance and genomic mutations underscores their clinical importance in cancer treatment strategies. One such mutation is the E571K alteration in ...
Frontiers

Exploring the potential of pheophorbide A, a chlorophyll-derived compound in modulating GLUT for maintaining glucose homeostasis

1 Cell Metabolism Lab (GA-08), Department of Developmental Biology and Genetics (DBG), Indian Institute of Science (IISc), Bengaluru, India 2 Department of Medical Cell Biology, Uppsala University, ...