Prospective de novo drug design with deep interactome learning
De novo drug design aims to generate molecules from scratch that possess specific
chemical and pharmacological properties. We present a computational approach utilizing …
chemical and pharmacological properties. We present a computational approach utilizing …
A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios
We release a new, high quality data set of 1162 PDE10A inhibitors with experimentally
determined binding affinities together with 77 PDE10A X-ray co-crystal structures from a …
determined binding affinities together with 77 PDE10A X-ray co-crystal structures from a …
Fluorovinylsulfones and-sulfonates as potent covalent reversible inhibitors of the trypanosomal cysteine protease rhodesain: structure–activity relationship, inhibition …
S Jung, N Fuchs, P Johe, A Wagner… - Journal of Medicinal …, 2021 - ACS Publications
Rhodesain is a major cysteine protease of Trypanosoma brucei rhodesiense, a pathogen
causing Human African Trypanosomiasis, and a validated drug target. Recently, we reported …
causing Human African Trypanosomiasis, and a validated drug target. Recently, we reported …
Intermolecular interactions of organic fluorine seen in perspective
In this study, we have assessed the influence that different types of fluorine interactions have
on how molecules pack. This was done by taking each type of interaction in turn and …
on how molecules pack. This was done by taking each type of interaction in turn and …
Discovery of potent and orally bioavailable pyridine N-oxide-based factor XIa inhibitors through exploiting nonclassical interactions
G Xu, Z Liu, X Wang, T Lu, RL DesJarlais… - Journal of Medicinal …, 2022 - ACS Publications
Activated factor XI (FXIa) inhibitors are promising novel anticoagulants with low bleeding risk
compared with current anticoagulants. The discovery of potent FXIa inhibitors with good oral …
compared with current anticoagulants. The discovery of potent FXIa inhibitors with good oral …
What has scripting ever done for us? The CSD Python application programming interface (API)
RA Sykes, NT Johnson, CJ Kingsbury… - Applied …, 2024 - journals.iucr.org
Since its first release in 2016, the Cambridge Structural Database Python application
programming interface (CSD Python API) has seen steady uptake within the community that …
programming interface (CSD Python API) has seen steady uptake within the community that …
[PDF][PDF] Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking
A Metz, J Wollenhaupt, S Glöckner… - … Section D: Structural …, 2021 - journals.iucr.org
In recent years, crystallographic fragment screening has matured into an almost routine
experiment at several modern synchrotron sites. The hits of the screening experiment, ie …
experiment at several modern synchrotron sites. The hits of the screening experiment, ie …
Biological halogen bonds in protein–ligand complexes: A combined QTAIM and NCIPlot study in four representative cases
A Frontera, A Bauzá - Organic & Biomolecular Chemistry, 2021 - pubs.rsc.org
In this study, the PDB has been manually scrutinized by using a subset of all PDB entries
containing organic iodinated ligands. Four structures exhibiting short I⋯ A halogen bonding …
containing organic iodinated ligands. Four structures exhibiting short I⋯ A halogen bonding …
Augmenting Structure‐Based Design with Experimental Protein‐Ligand Interaction Data: Molecular Recognition, Interactive Visualization, and Rescoring
The previously introduced ratio of frequencies (RF) framework provides statistically sound
information on the relative interaction preferences of atoms in crystal structures. By applying …
information on the relative interaction preferences of atoms in crystal structures. By applying …
Deep interactome learning for de novo drug design
De novo drug design aims to generate molecules from scratch that possess specific
chemical and pharmacological properties. We present a computational approach utilizing …
chemical and pharmacological properties. We present a computational approach utilizing …