News
| Load protein-ligand crystal structures to visualize favorable interactions | ||
| Load up to 10,000 molecules and convert them into 3D so 2D and 3D structures can be viewed side by side | ||
| Load results of a ligand or protein based virtual screening experiment | ||
| Study SAR of congeneric series by manually modifying structures and visualizing the change in the electrostatic and shape characteristics of the molecules | ||
| Activity Miner | ||
| Align and compare molecules using a common substructure or using electrostatic and shape characteristics | ||
| Gain immediate feedback on new designs using the ‘score while you draw’ feature | ||
| Automatically create energetically reasonable conformations for new designs and ensure these can bind to your target | ||
| Score new molecules against detailed 3D QSAR models from Cresset’s Forge software | ||
| Optimize more than potency with the optional StarDrop module to predict off-target effects | ||
| Virtual screen of 500 molecules |
We explore how computational methods can be applied to proteolysis targeting chimera (PROTAC) design, to effectively tackle some of the ...
Free Energy Perturbation for membrane proteins Free Energy Perturbation (FEP) has a well-earned reputation as an incredibly reliable and accurate ...
Cresset의 CADD 워크벤치인 Flare V8에서는 리간드-단백질 복합체의 결합 자유 에너지 계산을 위한 신규 Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) 방법, ...