Proteolysis targeting chimera (PROTAC) in drug discovery paradigm: Recent progress and future challenges
S Zeng, W Huang, X Zheng, Z Zhang, J Wang… - European journal of …, 2021 - Elsevier
Proteolysis targeting chimera (PROTAC), hijacking protein of interest (POI) and recruiting E3
ligase for target degradation via the ubiquitin-proteasome pathway, is a novel drug …
ligase for target degradation via the ubiquitin-proteasome pathway, is a novel drug …
Molecular recognition in chemical and biological systems
E Persch, O Dumele, F Diederich - … Chemie International Edition, 2015 - Wiley Online Library
Abstract Structure‐based ligand design in medicinal chemistry and crop protection relies on
the identification and quantification of weak noncovalent interactions and understanding the …
the identification and quantification of weak noncovalent interactions and understanding the …
DeepAffinity: interpretable deep learning of compound–protein affinity through unified recurrent and convolutional neural networks
Motivation Drug discovery demands rapid quantification of compound–protein interaction
(CPI). However, there is a lack of methods that can predict compound–protein affinity from …
(CPI). However, there is a lack of methods that can predict compound–protein affinity from …
AMG 176, a selective MCL1 inhibitor, is effective in hematologic cancer models alone and in combination with established therapies
S Caenepeel, SP Brown, B Belmontes, G Moody… - Cancer discovery, 2018 - AACR
The prosurvival BCL2 family member MCL1 is frequently dysregulated in cancer. To
overcome the significant challenges associated with inhibition of MCL1 protein–protein …
overcome the significant challenges associated with inhibition of MCL1 protein–protein …
Alchemical binding free energy calculations in AMBER20: Advances and best practices for drug discovery
Predicting protein–ligand binding affinities and the associated thermodynamics of
biomolecular recognition is a primary objective of structure-based drug design. Alchemical …
biomolecular recognition is a primary objective of structure-based drug design. Alchemical …
Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments
G Madhavi Sastry, M Adzhigirey, T Day… - Journal of computer …, 2013 - Springer
Abstract Structure-based virtual screening plays an important role in drug discovery and
complements other screening approaches. In general, protein crystal structures are …
complements other screening approaches. In general, protein crystal structures are …
μMap photoproximity labeling enables small molecule binding site mapping
The characterization of ligand binding modes is a crucial step in the drug discovery process
and is especially important in campaigns arising from phenotypic screening, where the …
and is especially important in campaigns arising from phenotypic screening, where the …
A DNA-encoded chemical library based on chiral 4-amino-proline enables stereospecific isozyme-selective protein recognition
DNA-encoded chemical libraries (DELs) consist of large chemical compound collections
individually linked to DNA barcodes, facilitating pooled construction and screening …
individually linked to DNA barcodes, facilitating pooled construction and screening …
[HTML][HTML] Structural basis of efficacy-driven ligand selectivity at GPCRs
A drug's selectivity for target receptors is essential to its therapeutic utility, but achieving
selectivity between similar receptors is challenging. The serendipitous discovery of ligands …
selectivity between similar receptors is challenging. The serendipitous discovery of ligands …
Lipid nanodiscs for high-resolution NMR studies of membrane proteins
Membrane proteins (MPs) play essential roles in numerous cellular processes. Because
around 70% of the currently marketed drugs target MPs, a detailed understanding of their …
around 70% of the currently marketed drugs target MPs, a detailed understanding of their …