"Our predictive computational models helped us identify two ACSS2 inhibitors that exhibited stability and important drug-like properties from a pool of other molecules," said senior author Alexej Dick, MBA, Ph.D., an assistant professor in the College of Medicine. "We could verify our computation...
The open-access QMugs (Quantum-Mechanical Properties of Drug-like Molecules) dataset fills this void. The QMugs collection comprises quantum mechanical properties of more than 665k biologically and pharmacologically relevant molecules extracted from the ChEMBL database, totaling $\\sim$2M conformers....
Autophagy–lysosomal function is crucial for maintaining healthy lifespan and preventing age-related diseases. The transcription factor TFEB plays a key role in regulating this pathway. Decreased TFEB expression is associated with various age-related dis
MIC as a general geroprotective therapeutic "There's a bottleneck in efforts to develop potential therapeutics in the field of geroscience, and the bottleneck is that we don't have enough molecules in the pipeline," said Gordon Lithgow, Ph.D., Buck Professor and Vice President of Academic Affa...
Currently available flu medications only target the virus after it has already established an infection, but what if a drug could prevent infection in the first place? Now, scientists at Scripps Research and the Albert Einstein College of Medicine have designed drug-like molecules to do just that...
Chapter 7:Fragment-based De Novo Design of Drug-like Molecules Automated molecular de novo design has been an active research area in cheminformatics since the early 1990s.1–3 Academic researchers and molecular design groups in pharmaceutical industry alike have come up with numerous software solut....
Conformation and Stereochemical Analysis of Drug Molecules Molecular modeling also has an important role to play in generating structures and allowing us to interpret data. Keywords: stereochemistry; conformation; NO... GJ Sharman - John Wiley & Sons, Ltd 被引量: 0发表: 2015年 Tackling ...
This paper describes a large-scale study on the nature and the energetics of the conformational changes drug-like molecules experience upon binding. Ligand strain energies and conformational reorganization were analyzed with different computational methods on 150 crystal structures of pharmaceutically relevant...
Self-assembly induced solubilization of drug-like molecules in nanostructured ionic liquids JIN W B,YANG Q W,ZHANG Z G,et al.Self-assembly induced solubilization of drug-like molecules in nanostructured ionic liquids[J].Chemical Communications,... Ren,Qilong,Zhang,... - 《Chemical Communications...
Recognizing molecules with drug-like properties. Curr Opin Chem Biol 3: 384-387 Prediction of the degree of drug-like character in small molecules is of great industrial interest. The major barrier, however, is the lack of a definition for drug-like character. We used the concept of the ...