Flare™ V8 릴리즈: Cresset의 CADD 워크벤치 최신 버전의 흥미로운 새로운 과학, 향상된 기능 및 시각적 분석 도구에 액세스하세요
Cresset의 CADD 워크벤치인 Flare V8에서는 리간드-단백질 복합체의 결합 자유 에너지 계산을 위한 신규 Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) 방법, ...
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A group of academics from Yonsei University, CHA University and and Ewha Womens’ University in South Korea have recently published an interesting paper in Chemical Communications looking at p300 histone acetyltransferase inhibitors as anti-fibrotics. The authors took an initial in-house set of weak binders to the histone acetyltransferase (HAT) region of the target, aligned them using FieldTemplater™ and performed an initial SAR analysis using Activity Miner™ and Activity Atlas™ (all components of Forge™, our ligand-based workbench for molecule design and SAR analysis). A set of compounds on a chalcone scaffold were designed against the SAR findings from this analysis. The most active of these matched the Activity Atlas recommendations well, and was also found to be superior to known p300 inhibitors in both in vitro and in vivo assays, as well as possessing good pharmacokinetic properties. This paper demonstrates the power of advanced ligand-based SAR analysis, especially on less well-understood targets.