Expansive discovery of chemically diverse structured macrocyclic oligoamides
Small macrocycles with four or fewer amino acids are among the most potent natural
products known, but there is currently no way to systematically generate such compounds …
products known, but there is currently no way to systematically generate such compounds …
[HTML][HTML] Generation of 3D molecules in pockets via a language model
Generative models for molecules based on sequential line notation (for example, the
simplified molecular-input line-entry system) or graph representation have attracted an …
simplified molecular-input line-entry system) or graph representation have attracted an …
[HTML][HTML] Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design
Systematic optimization of large macrocyclic peptide ligands is a serious challenge. Here,
we describe an approach for lead-optimization using the PD-1/PD-L1 system as a …
we describe an approach for lead-optimization using the PD-1/PD-L1 system as a …
Lingo3dmol: Generation of a pocket-based 3d molecule using a language model
L Wang, Z Lin, Y Zhu, R Bai, W Feng, H Wang… - arXiv preprint arXiv …, 2023 - arxiv.org
Structure-based drug design powered by deep generative models have attracted increasing
research interest in recent years. Language models have demonstrated a robust capacity for …
research interest in recent years. Language models have demonstrated a robust capacity for …
Unmasking the True Identity of Rapamycin's Minor Conformer
EB Crull, AN Jain, PCD Hawkins… - Journal of Natural …, 2023 - ACS Publications
Rapamycin, a well-known macrocyclic natural product with myriad biological activities, has
been the subject of intense study since its first isolation and characterization over five …
been the subject of intense study since its first isolation and characterization over five …
[HTML][HTML] Exploring protein–ligand binding affinity prediction with electron density-based geometric deep learning
Rational structure-based drug design relies on accurate predictions of protein–ligand
binding affinity from structural molecular information. Although deep learning-based …
binding affinity from structural molecular information. Although deep learning-based …