Steven A. Combs
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View article: Drugit: crowd-sourcing molecular design of non-peptidic VHL binders
Drugit: crowd-sourcing molecular design of non-peptidic VHL binders Open
Building on the role of human intuition in small molecule drug design, we explored whether crowdsourcing could recruit citizen scientists to this task while in parallel building awareness for this scientific process. Here, we introduce Dru…
View article: EGGNet, a Generalizable Geometric Deep Learning Framework for Protein Complex Pose Scoring
EGGNet, a Generalizable Geometric Deep Learning Framework for Protein Complex Pose Scoring Open
Computational prediction of molecule-protein interactions has been key for developing new molecules to interact with a target protein for therapeutics development. Previous work includes two independent streams of approaches: (1) predictin…
View article: Drugit: Crowd-sourcing molecular design of non-peptidic VHL binders
Drugit: Crowd-sourcing molecular design of non-peptidic VHL binders Open
Given the role of human intuition in current drug design efforts, crowd-sourced 'citizen scientist' games have the potential to greatly expand the pool of potential drug designers. Here, we introduce ‘Drugit', the small molecule design mod…
View article: EGGNet, a generalizable geometric deep learning framework for protein complex pose scoring
EGGNet, a generalizable geometric deep learning framework for protein complex pose scoring Open
Computational prediction of molecule-protein interactions has been key for developing new molecules to interact with a target protein for therapeutics development. Past work includes two independent streams of approaches: (1) predicting pr…
View article: LM-GVP: A Generalizable Deep Learning Framework for Protein Property Prediction from Sequence and Structure
LM-GVP: A Generalizable Deep Learning Framework for Protein Property Prediction from Sequence and Structure Open
Proteins perform many essential functions in biological systems and can be successfully developed as bio-therapeutics. It is invaluable to be able to predict their properties based on a proposed sequence and structure. In this study, we de…
View article: Holistic Approach to Partial Covalent Interactions in Protein Structure Prediction and Design with Rosetta
Holistic Approach to Partial Covalent Interactions in Protein Structure Prediction and Design with Rosetta Open
Partial covalent interactions (PCIs) in proteins, which include hydrogen bonds, salt bridges, cation-π, and π-π interactions, contribute to thermodynamic stability and facilitate interactions with other biomolecules. Several score function…
View article: A novel protocol for the design of artificial (β/α)8-barrel proteins
A novel protocol for the design of artificial (β/α)8-barrel proteins Open
Designing de novo proteins of more than 100 amino acids is still challenging. The creation of artificial (β/α)8-barrel proteins had only one successful example in literature, thank to use of internal spatial symmetry. Here we present a pro…