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Accelerating drug discovery using Free Energy Perturbation Identification of Potential Inhibitors of SARS-Cov-2 Mpro Cystein Protease

Bespoke In Silico Inotropy Prediction

Rapid approaches to new scaffold generation accelerate hit-to-lead

Prioritizing the Most Promising Virtual Screening Hits

Free Energy calculations and bioisosteric replacement studies for the identification of potential inhibitors of SARS-Cov-2 Mpro cystein protease

Drug Repurposing for Treatment of Cancer Through Outsourcing In Silico Drug Discovery

Bespoke In Silico Inotropy Prediction

Using Hit Expander and QSAR to design and score new ligands in silico

Asia Pacific Conference of Theoretical and Computational Chemistry APATCC-10

Request to receive a copy of our 'Prioritizing the Best Molecules in Drug Discovery' poster, presented at the Asia Pacific Conference of Theoretical and Computational Chemistry APATCC-10 in Quy Nhon, ...

Data-driven estimation of optimally-designed perturbation networks in relative alchemical free energy calculations

Automated Assessment of Binding Affinity via Free Energy Perturbation

Developing a Robust Method for Automated Assessment of Binding Affinity via FEP