Asia Pacific Conference of Theoretical and Computational Chemistry APATCC-10
Poster | 4 min read
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
Flexible and Integrated Collaborative Tool to Aid, Coordinate, and Inspire Small Molecule Discovery - Application to Kinase Inhibitors
Using Electrostatic Complementarity™ to design compounds: A new approach to visualize and predict activity
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 ...
Adding pharmacophores to shape and electrostatics: Too much of a good thing?
Demonstrated that use of pharmacophore constraints with Cresset electrostatic and shape based scoring method is generally favorable.
Can I make this into a macrocycle? Effective methods for fragment growing, joining and cyclization
See how Spark successfully designs macrocycles that are identical or very similar to reported BRD4 macrocycle inhibitors.