Streamlining design for covalent inhibitors Case study | 10 min read The discovery of the covalent inhibitor of Bruton’s Tyrosine Kinase (BTK) Evobrutinib was used as a basis to demonstrate how the covalent docking workflow within Flare™ can aid design and ...
공유 결합 억제제의 효율적인 설계 Case study | 8 min read 본 사례에서는 Bruton’s Tyrosine Kinase(BTK) 억제제 Evobrutinib 의 발견을 예로 들어 Flare 의 공유 결합 도킹 워크플로가 공유 결합 화합물의 효율적인 설계 및 우선 순위 매김에 어떻게 활용될 수 있는지 ...
Data-driven estimation of optimally-designed perturbation networks in relative alchemical free energy calculations Poster pdf
Assessment of Binding Affinity via Alchemical Free Energy Calculations Publication | J. Chem. Inf. Model | 2020
Electrostatic Complementarity as a Fast and Effective Tool to Optimize Binding and Selectivity of Protein–Ligand Complexes Publication | J. Med. Chem. | 2019
Using Electrostatic Complementarity™ to design compounds: A new approach to visualize and predict activity Poster Electrostatic interactions between small molecules and their respective receptors are a key contributor to the free energy of binding. Understanding the Electrostatic Complementarity™ (EC) between ligands and binding pockets holds ... pdf
Electrostatic Complementarity™ as a fast and effective tool to optimize binding and selectivity of protein-ligand complexes Presentation pdf
Deciphering Kinase SAR using electrostatics Poster Protein interaction potentials and ligand fields are a powerful way of understanding the electrostatics of ligand-protein interactions. The knowledge gained is invaluable for informing ligand design to optimize activity and ... pdf
Investigating the SAR of XIAP ligands with Electrostatic Complementarity maps and scores Case study In this case study, we used the Electrostatic Complementarity™ maps available in Flare™ to investigate the protein-ligand electrostatic interactions and the SAR of a set of inhibitors of the X-linked ... pdf