… within the ATP binding pocket, we found … affinity loss to 5-fold (ΔΔG = 0.95 Kcal/mol), the
model was able to detect five out of six resistance cases of E255 mutations, while still predicting …

… predicted to enlarge the binding pocket as rifampicin does. The analogs showed a marked
decrease in PXR binding affinity … validating our structural prediction in a cellular model. The …

… to maximize the predicted on-target binding affinity of generated … pocket) such that it additionally
informs the GMD model of … optimizing the predicted activity according to a QSAR model. …

… The computational method, AlphaSpace, was used to predict … The KIX/MLL complex serves
as a model system to explore … affinity protein mimics is to engage protein binding pockets …

… -based approach but may employ other methods of modeling … to understand the nature
and affinity of interactions for a … , are used for a cavity, or binding site predictions, and some …

… affinities for both targets and was active in a rat model of … We hypothesized that the secondary
binding pockets could … compound 2, confirmed our predicted binding mode of the scaffold (…

… protein pocket alone. Then, the updated … model’s prediction value for a compound is
denoted as \({\hat{y}}\). Then, the compounds are split into substructures using the BRICS method. …

… test our approach using a well characterized model … predicted affinity for the HDAC2. Designs
were ranked based on shape complementarity between the peptide and the protein pocket…

… For the apo state, we considered the ligand in the pocket as a virtual ligand, enabling us to
… Model Architecture We present a novel protein–ligand binding affinity prediction model that …

… that a compound predicted to act on SERT by our prediction model are found to be high affinity
… and possible ligands to seek chemical structures fit to possible ligand binding pockets are …