Artificial intelligence to deep learning: machine intelligence approach for drug discovery

R Gupta, D Srivastava, M Sahu, S Tiwari, RK Ambasta… - Molecular …, 2021 - Springer
Drug designing and development is an important area of research for pharmaceutical
companies and chemical scientists. However, low efficacy, off-target delivery, time …

A time and resource efficient machine learning assisted design of non-fullerene small molecule acceptors for P3HT-based organic solar cells and green solvent …

A Mahmood, JL Wang - Journal of Materials Chemistry A, 2021 - pubs.rsc.org
The power conversion efficiency (PCE) of organic solar cells (OSCs) is increasing
continuously, however, commercialization is far from being achieved due to the very high …

Mordred: a molecular descriptor calculator

H Moriwaki, YS Tian, N Kawashita, T Takagi - Journal of cheminformatics, 2018 - Springer
Molecular descriptors are widely employed to present molecular characteristics in
cheminformatics. Various molecular-descriptor-calculation software programs have been …

Machine learning–assisted molecular design and efficiency prediction for high-performance organic photovoltaic materials

W Sun, Y Zheng, K Yang, Q Zhang, AA Shah, Z Wu… - Science …, 2019 - science.org
In the process of finding high-performance materials for organic photovoltaics (OPVs), it is
meaningful if one can establish the relationship between chemical structures and …

Deep-learning-based drug–target interaction prediction

M Wen, Z Zhang, S Niu, H Sha, R Yang… - Journal of proteome …, 2017 - ACS Publications
Identifying interactions between known drugs and targets is a major challenge in drug
repositioning. In silico prediction of drug–target interaction (DTI) can speed up the expensive …

The Chemistry Development Kit (CDK) v2. 0: atom ty**, depiction, molecular formulas, and substructure searching

EL Willighagen, JW Mayfield, J Alvarsson… - Journal of …, 2017 - Springer
Abstract Background The Chemistry Development Kit (CDK) is a widely used open source
cheminformatics toolkit, providing data structures to represent chemical concepts along with …