Kartinaa
I'm a 2nd-year PhD student specializing in cheminformatics, machine learning, and drug discovery in Dr. Jianing Li's lab at Purdue University.
Purdue UniversityWest laffayette
Pinned Repositories
deepfrag
DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such that the resulting extension is also highly complementary to the receptor. The DeepFrag web application is also a useful tool for teaching students about medicinal chemistry and lead optimization.
PMDM
VSFlow
SELFormer
SELFormer: Molecular Representation Learning via SELFIES Language Models
TransformerVAE
VAE model with Transformer as backbone.
DecompOpt
MolSnapper
Kartinaa's Repositories
Kartinaa/deepfrag
DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such that the resulting extension is also highly complementary to the receptor. The DeepFrag web application is also a useful tool for teaching students about medicinal chemistry and lead optimization.