学术发表

Scalable Bayesian Optimization Accelerates Process Optimization of Penicillin Production

Perspective on SAMPL and D3R blind prediction challenges for Physics-Based Free Energy Methods

Uncertainty Distribution of Crystal Structure Prediction

Virtual Coformer Screening by a Combined Machine Learning and Physics-based Approach

A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery

Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies

Selecting a Stable Solid Form of Remdesivir Using Microcrystal Electron Diffraction and Crystal Structure Prediction

Novel Physics-based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization Series

Current State-of-the-art In-house and Cloud-Based Applications of Virtual Polymorph Screening of Pharmaceutical Compounds: A Challenging Case of AZD1305

Rich Polymorphism in nicotinamide revealed by melt crystallization and crystal structure prediction

Computational Modeling of the Disulfide Cross-Linking Reaction