Table1.

Various ML/DL tools in the drug discovery process with respective descriptions

Description	Tool	Technique	Websites
Library of high-quality AI algorithm for drug discovery	DeepChem	Python	https://github.com/deepchem/deepchem
Molecular properties prediction	Neural graph fingerprints	CNN to generate molecular fingerprints	https://github.com/HIPS/neural-fingerprint
	Conv_qsar_fast	Tensor-based CNN	https://github.com/connorcoley/conv_qsar_fast
	InnerOuterRNN	Two kinds of RNN	https://github.com/Chemoinformatics/InnerOuterRNN
Molecular activity prediction	DeepNeuralNet-QSAR	Multitask DNN	https://github.com/Merck/DeepNeuralNet-QSAR
de novo molecule design with desired properties	ORGANIC (Sanchez-Lengeling 2017)	Generative model	https://github.com/aspuru-guzik-group/ORGANIC
	REINVENT	Generative model using RNN and reinforcement learning	https://github.com/MarcusOlivecrona/REINVENT
	JunctionTree VAE (Jin et al. 2018)	Generative model based on JunctionTree VAE	https://github.com/wengong-jin/icml18-jtnn/tree/master/molvae
Synthetic complexity of the molecule	SCScore	Score evaluation	https://github.com/connorcoley/scscore
Combining the RF with AutoDock scoring function	DeltaVina	Rescoring approach	https://github.com/chengwang88/deltavina