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Artificial intelligence to deep learning: machine intelligence approach for drug discovery
Drug designing and development is an important area of research for pharmaceutical
companies and chemical scientists. However, low efficacy, off-target delivery, time …
companies and chemical scientists. However, low efficacy, off-target delivery, time …
Machine learning for perovskite solar cells and component materials: key technologies and prospects
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 …
continuously, however, commercialization is far from being achieved due to the very high …
Mordred: a molecular descriptor calculator
Molecular descriptors are widely employed to present molecular characteristics in
cheminformatics. Various molecular-descriptor-calculation software programs have been …
cheminformatics. Various molecular-descriptor-calculation software programs have been …
Machine learning–assisted molecular design and efficiency prediction for high-performance organic photovoltaic materials
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 …
meaningful if one can establish the relationship between chemical structures and …
Deep-learning-based drug–target interaction prediction
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 …
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
Abstract Background The Chemistry Development Kit (CDK) is a widely used open source
cheminformatics toolkit, providing data structures to represent chemical concepts along with …
cheminformatics toolkit, providing data structures to represent chemical concepts along with …