MolDecor: Leveraging Transformers to Decorate Bioactive Molecules for Property Optimization

Lead optimization is a critical stage in drug discovery, where promising molecules (lead molecules) are further optimized. It involves the refinement of the chemical structure of the lead molecule to improve its pharmacological properties and drug-like characteristics for development into potential...

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Bibliographic Details
Main Author:	Dibyajyoti Das (14845321) (author)
Other Authors:	Sarveswara Rao Vangala (11725075) (author), Arijit Roy (2144353) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Medicine Cell Biology Genetics Neuroscience Pharmacology Biotechnology Plant Biology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Information Systems not elsewhere classified multiple attachment points estrogen receptor modulator compound 2 ), decorate bioactive molecules commonly used decorators molecule decorator ), generated fragment library specific decorator library based transformer model specific fragment generated molecules thalidomide ), based model lead molecule antimalarial molecule promising molecules like molecules lead molecules potential therapies optimal decorators main scaffold like characteristics leveraging transformers enhance solubility easy synthesizability critical stage chemical structure automated method also ensures
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MolDecor: Leveraging Transformers to Decorate Bioactive Molecules for Property Optimization

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