Andrea Bortolato

According to our database, Andrea Bortolato authored at least 7 papers between 2007 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2024

Directional Δ<i>G</i> Neural Network (DrΔ<i>G</i>-Net): A Modular Neural Network Approach to Binding Free Energy Prediction.

Derek P. Metcalf, Zachary L. Glick, Andrea Bortolato, Andy Jiang, Daniel L. Cheney, C. David Sherrill

J. Chem. Inf. Model., 2024

2023

On Ternary Complex Stability in Protein Degradation: In Silico Molecular Glue Binding Affinity Calculations.

Dahlia R. Weiss, Andrea Bortolato, Yongnian Sun, Xianmei Cai, Chon Lai, Sixuan Guo, Lihong Shi, Veerabahu Shanmugasundaram

J. Chem. Inf. Model., April, 2023

2019

Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 Inhibitors.

Kyle D. Konze, Pieter H. Bos, Markus K. Dahlgren, Karl Leswing, Ivan Tubert-Brohman, Andrea Bortolato, Braxton Robbason, Robert Abel, Sathesh Bhat

J. Chem. Inf. Model., 2019

2016

GPCR-Bench: A Benchmarking Set and Practitioners' Guide for G Protein-Coupled Receptor Docking.

Dahlia R. Weiss, Andrea Bortolato, Benjamin G. Tehan, Jonathan S. Mason

J. Chem. Inf. Model., 2016

2015

Decoding the Role of Water Dynamics in Ligand-Protein Unbinding: CRF₁R as a Test Case.

Andrea Bortolato, Francesca Deflorian, Dahlia R. Weiss, Jonathan S. Mason

J. Chem. Inf. Model., 2015

2013

Water Network Perturbation in Ligand Binding: Adenosine A_2A Antagonists as a Case Study.

Andrea Bortolato, Benjamin G. Tehan, Michael S. Bodnarchuk, Jonathan W. Essex, Jonathan S. Mason

J. Chem. Inf. Model., 2013

2007

In Silico Binding Free Energy Predictability by Using the Linear Interaction Energy (LIE) Method: Bromobenzimidazole CK2 Inhibitors as a Case Study.

Andrea Bortolato, Stefano Moro

J. Chem. Inf. Model., 2007