5 papers
End-to-End Reverse Screening Identifies Protein Targets of Small Molecules Using HelixFold3
Shengjie Xu, Xianbin Ye, Mengran Zhu +3
Identifying protein targets for small molecules, or reverse screening, is essential for understanding drug action, guiding compound repurposing, predicting off-target effects, and…
Reshaping Biomolecular Structure Prediction through Strategic Conformational Exploration with HelixFold-S1
Lihang Liu, Yang Liu, Xianbin Ye +6
Generating large ensembles of candidate conformations is standard for improving biomolecular structure prediction. Yet aimless sampling is inefficient and costly, producing many re…
HelixVS: Deep Learning-Enhanced Structure-Based Platform for Screening and Design
Shanzhuo Zhang, Xianbin Ye, Donglong He +3
Drug discovery through virtual screening (VS) has become a popular strategy for identifying hits against protein targets. Alongside VS, molecular design further expands accessible…
BioScore: A Foundational Scoring Function For Diverse Biomolecular Complexes
Yuchen Zhu, Jihong Chen, Yitong Li +9
Structural assessment of biomolecular complexes is vital for translating molecular models into functional insights, shaping our understanding of biology and aiding drug discovery.…
Technical Report of HelixFold3 for Biomolecular Structure Prediction
Lihang Liu, Shanzhuo Zhang, Yang Xue +10
The AlphaFold series has transformed protein structure prediction with remarkable accuracy, often matching experimental methods. AlphaFold2, AlphaFold-Multimer, and the latest Alph…