Rational Prediction of PROTAC-Compatible Protein–Protein Interfaces by Molecular Docking

GP Pereira, B Jiménez-García, R Pellarin… - Journal of Chemical …, 2023 - ACS Publications
Proteolysis targeting chimeras (PROTACs) are heterobifunctional ligands that mediate the
interaction between a protein target and an E3 ligase, resulting in a ternary complex, whose …

Chemical Modifications of Vicilins Interfere with Chitin-Binding Affinity and Toxicity to Callosobruchus maculatus (Coleoptera: Chrysomelidae) Insect: A Combined In …

MRA Miranda, AF Uchôa, SR Ferreira… - Journal of agricultural …, 2020 - ACS Publications
Vicilins are related to cowpea seed resistance toward Callosobruchus maculatus due to
their ability to bind to chitinous structures lining larval midgut. However, this binding …

De novo protein structure prediction by incremental inter-residue geometries prediction and model quality assessment using deep learning

J Liu, GX He, KL Zhao, GJ Zhang - bioRxiv, 2022 - biorxiv.org
Motivation The successful application of deep learning has promoted progress in protein
model quality assessment. How to use model quality assessment to further improve the …

Machine learning approaches for quality assessment of protein structures

J Chen, SWI Siu - Biomolecules, 2020 - mdpi.com
Protein structures play a very important role in biomedical research, especially in drug
discovery and design, which require accurate protein structures in advance. However …

VoroContacts: a tool for the analysis of interatomic contacts in macromolecular structures

K Olechnovič, Č Venclovas - Bioinformatics, 2021 - academic.oup.com
VoroContacts is a versatile tool for computing and analyzing contact surface areas (CSAs)
and solvent accessible surface areas (SASAs) for three-dimensional (3D) structures of …

MAP4K4 expression in cardiomyocytes: multiple isoforms, multiple phosphorylations and interactions with striatins

SJ Fuller, NS Edmunds, LJ McGuffin… - Biochemical …, 2021 - portlandpress.com
The Ser/Thr kinase MAP4K4, like other GCKIV kinases, has N-terminal kinase and C-
terminal citron homology (CNH) domains. MAP4K4 can activate c-Jun N-terminal kinases …

[HTML][HTML] Molecular replacement using structure predictions from databases

AJ Simpkin, JMH Thomas, F Simkovic… - … Section D: Structural …, 2019 - scripts.iucr.org
Molecular replacement (MR) is the predominant route to solution of the phase problem in
macromolecular crystallography. Where the lack of a suitable homologue precludes …

When geometric deep learning meets pretrained protein language models

F Wu, Y Tao, D Radev, J Xu - bioRxiv, 2023 - biorxiv.org
Geometric deep learning has recently achieved great success in non-Euclidean domains,
and learning on 3D structures of large biomolecules is emerging as a distinct research area …

Estimating the quality of 3D protein models using the ModFOLD7 server

AHA Maghrabi, LJ McGuffin - Protein Structure Prediction, 2020 - Springer
Assessing the accuracy of 3D models has become a keystone in the protein structure
prediction field. ModFOLD7 is our leading resource for Estimates of Model Accuracy (EMA) …

Spherical convolutions on molecular graphs for protein model quality assessment

I Igashov, N Pavlichenko… - Machine Learning: Science …, 2021 - iopscience.iop.org
Processing information on three-dimensional (3D) objects requires methods stable to rigid-
body transformations, in particular rotations, of the input data. In image processing tasks …