Akhil Sanker's repositories
BioCreativeVII_DrugProt
A Sequence Labeling Framework for Extracting Drug-Protein Relations
gromacs-docker
Dockerfile for GROMACS
chemprop
Message Passing Neural Networks for Molecule Property Prediction
RL-GraphINVENT
RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-GraphINVENT uses a Gated Graph Neural Network -based model fine-tuned using reinforcement learning to probabilistically generate new molecules with desired property profiles.
LSTM_peptides
Long short-term memory recurrent neural networks for learning peptide and protein sequences to later design new, similar examples.
Best-README-Template
An awesome README template to jumpstart your projects!
GraphINVENT
Graph neural networks for molecular design.
litmatter
Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
ADMETlab
A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
RENET2
RENET2: High-Performance Full-text Gene-Disease Relation Extraction with Iterative Training Data Expansion
ToxIBTL2
Code for paper "ToxIBTL: prediction of peptide toxicity based on information bottleneck and transfer learning"
pymed
PyMed is a Python library that provides access to PubMed.
protocolGromacs
Automatic gromacs protocol from preparation to production with ligand parametrization through
Sfcnn
A scoring function model based on 3D convolutional neural network for protein-ligand binding affinity prediction.
Pfeature
Computation of features of peptides and proteins
DeepFMPO
Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
ChemTS
Molecule Design using Monte Carlo Tree Search with Neural Rollout
chain_joiner
Package to fix chain breaks in PDB files