Lv6
3175 积分 2020-07-28 加入
Machine Learning for Reaction Performance Prediction in Allylic Substitution Enhanced by Automatic Extraction of a Substrate-Aware Descriptor
1天前
已完结
Efficient Force Evaluation via Fragmentation: Toward Geometry Optimization of Protein–Ligand Systems with Quantum Mechanical Accuracy
16天前
已完结
Data-Driven, Mechanistically Guided Prediction of Yield and Chemoselectivity in SuFEx Reactions
1个月前
已完结
DiffDock-Glide: A Hybrid Physics-Based and Data-Driven Approach to Molecular Docking
3个月前
已完结
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
5个月前
已完结
ALCHEMD: Bridging Accessibility and Accuracy in Automated Relative Binding Free Energy Workflows
7个月前
已完结
Improving Predictions of Molecular Properties with Graph Featurization and Heterogeneous Ensemble Models
7个月前
已完结
Conformal Selection for Efficient and Accurate Compound Screening in Drug Discovery
7个月前
已完结
Local Resampling Trick for Focused Molecular Dynamics
7个月前
已完结
Design of SARS-CoV-2 Mpro, PLpro Dual-Target Inhibitors Based on Deep Reinforcement Learning and Virtual Screening
7个月前
已完结
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