Modern alchemical free energy methods for drug discovery explained
DM York - ACS Physical Chemistry Au, 2023 - ACS Publications
This Perspective provides a contextual explanation of the current state-of-the-art alchemical
free energy methods and their role in drug discovery as well as highlights select emerging …
free energy methods and their role in drug discovery as well as highlights select emerging …
Stereoselective amino acid synthesis by synergistic photoredox-pyridoxal radical biocatalysis
Developing synthetically useful enzymatic reactions that are not known in biochemistry and
organic chemistry is an important challenge in biocatalysis. Through the synergistic merger …
organic chemistry is an important challenge in biocatalysis. Through the synergistic merger …
BioLiP2: an updated structure database for biologically relevant ligand–protein interactions
C Zhang, X Zhang, PL Freddolino… - Nucleic Acids …, 2024 - academic.oup.com
With the progress of structural biology, the Protein Data Bank (PDB) has witnessed rapid
accumulation of experimentally solved protein structures. Since many structures are …
accumulation of experimentally solved protein structures. Since many structures are …
A dirigent protein complex directs lignin polymerization and assembly of the root diffusion barrier
Functionally similar to the tight junctions present in animal guts, plant roots have evolved a
lignified Casparian strip as an extracellular diffusion barrier in the endodermis to seal the …
lignified Casparian strip as an extracellular diffusion barrier in the endodermis to seal the …
DrugRep: an automatic virtual screening server for drug repurposing
J Gan, J Liu, Y Liu, S Chen, W Dai, ZX Xiao… - Acta Pharmacologica …, 2023 - nature.com
Computationally identifying new targets for existing drugs has drawn much attention in drug
repurposing due to its advantages over de novo drugs, including low risk, low costs, and …
repurposing due to its advantages over de novo drugs, including low risk, low costs, and …
CIPDB: A biological structure databank for studying cation and π interactions
JF Yang, F Wang, MY Wang, D Wang, ZS Zhou… - Drug Discovery …, 2023 - Elsevier
Highlights•CIPDB is a database containing 417,203 classified cation and π pairs.•CIPDB is
a bioinformatic tool for facilitating the analysis of cation and π interactions in …
a bioinformatic tool for facilitating the analysis of cation and π interactions in …
Nuclear localization of STING1 competes with canonical signaling to activate AHR for commensal and intestinal homeostasis
Extensive studies demonstrate the importance of the STING1 (also known as STING) protein
as a signaling hub that coordinates immune and autophagic responses to ectopic DNA in …
as a signaling hub that coordinates immune and autophagic responses to ectopic DNA in …
Nitrate-driven anaerobic oxidation of ethane and butane by bacteria
The short-chain gaseous alkanes (ethane, propane, and butane; SCGAs) are important
components of natural gas, yet their fate in environmental systems is poorly understood …
components of natural gas, yet their fate in environmental systems is poorly understood …
An integrated approach of network pharmacology, molecular docking, and experimental verification uncovers kaempferol as the effective modulator of HSD17B1 for …
GY Ruan, LX Ye, JS Lin, HY Lin, LR Yu… - Journal of Translational …, 2023 - Springer
Background Endometrial cancer (EC) is one of the most common gynecological
malignancies globally, and the development of innovative, effective drugs against EC …
malignancies globally, and the development of innovative, effective drugs against EC …
PETrans: De novo drug design with protein-specific encoding based on transfer learning
Recent years have seen tremendous success in the design of novel drug molecules through
deep generative models. Nevertheless, existing methods only generate drug-like molecules …
deep generative models. Nevertheless, existing methods only generate drug-like molecules …