Britt McKinnon, Krystelle Abalovi, Ashley Vandermorris, Ève Dubé, Cat Tuong Nguyen, Niels Billou, Geneviève Fortin, Maryam Parvez, Joyeuse Senga, Joe Abou-Malhab, Medjine Antoine Bellamy, Caroline Quach, Kate Zinszer
Using human-centred design to tackle COVID-19 vaccine hesitancy for children and youth: a protocol for a mixed-methods study in Montreal, Canada
BMJ open
solubility significant physical property molecules also vital factor smallmolecule drug development determining drug solubility demands stringent equipment controlled environments substantial human material resources accurate prediction drug solubility using computational methods long goal researchers study introduce mscsol solubility prediction model integrates multidimensional molecular structure information incorporate graph neural network geometric vector perceptrons gvpgnn encode 3d molecular structures representing spatial arrangement orientation atoms well atomic sequences interactions also employ selective kernel convolution combined global local attention mechanisms capture molecular features context different scales additionally various descriptors calculated enrich molecular representation 2d 3d structural data molecules design different data augmentation strategies enhance generalization ability prevent model learning irrelevant information extensive experiments benchmark independent datasets demonstrate mscsols superior performance ablation studies confirm effectiveness different modules interpretability analysis highlights importance various atomic groups substructures solubility verifies model effectively captures functional molecular structures higherorder knowledge source code datasets freely available httpsgithubcomziyufancsumscsol