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Tags: Computational chemistry

1.guanjq / targetdiff

The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)

ai-for-science
diffusion-models
drug-design
equivariant-networks
iclr2023

Python No license351 total53 forks

+4 stars

from 347 · score 1.61

2.hkmztrk / DeepDTA

Source code for "DeepDTA: deep drug-target binding affinity prediction"

protein-ligand-interactions
convolutional-neural-networks

Python No license309 total119 forks

+3 stars

from 306 · score 1.39

3.thinng / GraphDTA

GraphDTA: Predicting drug-target binding affinity with graph neural networks

Python No license310 total99 forks

+2 stars

from 308 · score 1.10

4.JChemPaint / jchempaint

Chemical 2D structure editor application/applet based on the Chemistry Development Kit

blueobelisk
java
chemistry

Java No license149 total45 forks

+2 stars

from 147 · score 1.10

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