Machine Learning for Sequence and Structure-Based Protein–Ligand Interaction Prediction
Y Zhang, S Li, K Meng, S Sun - Journal of Chemical Information …, 2024 - ACS Publications
Developing new drugs is too expensive and time-consuming. Accurately predicting the
interaction between drugs and targets will likely change how the drug is discovered …
interaction between drugs and targets will likely change how the drug is discovered …
Computational chemistry in structure-based solute carrier transporter drug design: Recent advances and future perspectives
G Tu, T Fu, G Zheng, B Xu, R Gou, D Luo… - Journal of chemical …, 2024 - ACS Publications
Solute carrier transporters (SLCs) are a class of important transmembrane proteins that are
involved in the transportation of diverse solute ions and small molecules into cells. There are …
involved in the transportation of diverse solute ions and small molecules into cells. There are …
Defining the cell surface cysteinome using two-step enrichment proteomics
The plasma membrane proteome is a rich resource of functionally important and
therapeutically relevant protein targets. Distinguished by high hydrophobicity, heavy …
therapeutically relevant protein targets. Distinguished by high hydrophobicity, heavy …
Evolutionary Probability and Stacked Regressions Enable Data-Driven Protein Engineering with Minimized Experimental Effort
AM Illig, NE Siedhoff, MD Davari… - Journal of Chemical …, 2024 - ACS Publications
Protein engineering through directed evolution and (semi) rational approaches is routinely
applied to optimize protein properties for a broad range of applications in industry and …
applied to optimize protein properties for a broad range of applications in industry and …
Quantifying the hardness of bioactivity prediction tasks for transfer learning
H Fooladi, S Hirte, J Kirchmair - Journal of Chemical Information …, 2024 - ACS Publications
Today, machine learning methods are widely employed in drug discovery. However, the
chronic lack of data continues to hamper their further development, validation, and …
chronic lack of data continues to hamper their further development, validation, and …
Non-alcoholic fatty liver disease promotes breast cancer progression through upregulated hepatic fibroblast growth factor 21
Y Sui, Q Liu, C Xu, K Ganesan, Z Ye, Y Li, J Wu… - Cell Death & …, 2024 - nature.com
Non-alcoholic fatty liver disease (NAFLD) has been shown to influence breast cancer
progression, but the underlying mechanisms remain unclear. In this study, we investigated …
progression, but the underlying mechanisms remain unclear. In this study, we investigated …
Peptide hemolytic activity analysis using visual data mining of similarity-based complex networks
K Castillo-Mendieta, G Agüero-Chapin… - npj Systems Biology …, 2024 - nature.com
Peptides are promising drug development frameworks that have been hindered by intrinsic
undesired properties including hemolytic activity. We aim to get a better insight into the …
undesired properties including hemolytic activity. We aim to get a better insight into the …
Structure-Guided Chemical Optimization of Bicyclic Peptide (Bicycle) Inhibitors of Angiotensin-Converting Enzyme 2
MAJ Harman, SJ Stanway, H Scott… - Journal of Medicinal …, 2023 - ACS Publications
Angiotensin-converting enzyme 2 (ACE2) is a metalloprotease that cleaves angiotensin II, a
peptide substrate involved in the regulation of hypertension. Here, we identified a series of …
peptide substrate involved in the regulation of hypertension. Here, we identified a series of …
Optimizing differential expression analysis for proteomics data via high-performing rules and ensemble inference
Identification of differentially expressed proteins in a proteomics workflow typically
encompasses five key steps: raw data quantification, expression matrix construction, matrix …
encompasses five key steps: raw data quantification, expression matrix construction, matrix …
A refined picture of the native amine dehydrogenase family revealed by extensive biodiversity screening
Native amine dehydrogenases offer sustainable access to chiral amines, so the search for
scaffolds capable of converting more diverse carbonyl compounds is required to reach the …
scaffolds capable of converting more diverse carbonyl compounds is required to reach the …