Machine learning classifiers aid virtual screening for efficient design of mini-protein therapeutics

• Published in: Bioorganic & medicinal chemistry letters Vol. 38; p. 127852
• Main Authors: Gaur, Neeraj K., Goyal, Venuka Durani, Kulkarni, Kiran, Makde, Ravindra D.
• Format: Journal Article
• Language: English
• Published: England Elsevier Ltd 15.04.2021
• Subjects: Drug design; Ligands; Machine Learning; Mini-proteins; Protein therapeutics; Proteins - antagonists & inhibitors; Small Molecule Libraries - chemical synthesis; Small Molecule Libraries - chemistry; Small Molecule Libraries - pharmacology; Virtual screening; Virtual screening; Mini-proteins; Protein therapeutics; Drug design; Machine learning

[Display omitted] De novo design of mini-proteins (4–12 kDa) has recently been shown to produce new candidates for protein therapeutics. They are temperature stable molecules that bind to the drug target with high affinity for inhibiting its interactions. The development of mini-protein binders requ...