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A major biochemical goal is the ability to mimic nature in engineering highly specific protein-protein interactions. We previously devised a computational interactome screen to identify eight peptides that form four...

protein-protein interactions coiled coils library screening Computational Biology interactome screen heterospecific proteins De novo design

Deep generative models have shown the ability to devise both valid and novel chemistry, which could significantly accelerate the identification of bioactive compounds. Many current models, however, use molecular descriptors or...

AI Artificial Intelligence De novo design Deep learning Generative models LBDD ligand-based drug design Molecular docking QSAR Quantitative structure–activity relationship recurrent neural network reinforcement learning SBDD Structure-based drug design

A plethora of AI-based techniques now exists to conduct de novo molecule generation that can devise molecules conditioned towards a particular endpoint in the context of drug design. One popular approach is using reinforcement...

AI Artificial Intelligence De novo design Deep learning Generative models Hill-Climb Molecular docking REINFORCE REINVENT recurrent neural network reinforcement learning SBDD Structure-based drug design

A plethora of AI-based techniques now exists to conduct de novo molecule generation that can devise molecules conditioned towards a particular endpoint in the context of drug design. One popular approach is using reinforcement...

Research Artificial Intelligence AI Structure-based drug design SBDD Deep learning Generative models recurrent neural network Molecular docking reinforcement learning De novo design REINFORCE Hill-Climb REINVENT

Binuclear copper enzymes, such as tyrosinase and catechol oxidase, are involved in the melaninization and sclerotization processes. Understanding the mechanism of the diphenol oxidn. activity in these enzymes is crucial to...

De novo design dicopper protein Biochemistry Chemistry Inorganic Chemistry Physical Sciences and Mathematics

Metalloproteins use small metal cations or metal containing cofactors to provide specific structural and reactive properties. Their high prevalence makes them of interest to scientists, and one way to study their role in...

De novo design metalloproteins Metallohydrolase RNase and DNase Chemistry Physical Sciences and Mathematics

Metalloproteins use metal cations or metal containing cofactors to confer specific structural and reactive properties to a protein. Their natural prevalence makes them of interest to scientists, and one way to study their roles...

De novo design DNase activity metalloprotein Chemistry

Deep generative models have shown the ability to devise both valid and novel chemistry, which could significantly accelerate the identification of bioactive compounds. Many current models, however, use molecular descriptors or...

Artificial Intelligence De novo design Structure-based drug design Molecular docking QSAR AI reinforcement learning Generative models recurrent neural network SBDD Quantitative structure–activity relationship Deep learning ligand-based drug design LBDD

A major biochemical goal is the ability to mimic nature in engineering highly specific protein-protein interactions. We previously devised a computational interactome screen to identify eight peptides that form four...

protein-protein interactions coiled coils library screening Computational Biology interactome screen heterospecific proteins De novo design

Abstract: Deep generative models have shown the ability to devise both valid and novel chemistry, which could significantly accelerate the identification of bioactive compounds. Many current models, however, use molecular...

RESEARCH ARTICLE In Silico Structure Generation: Recent Developments Applications and Challenges Artificial Intelligence AI Structure-based drug design SBDD ligand-based drug design LBDD Deep learning Generative models recurrent neural network Molecular docking reinforcement learning De novo design Quantitative structure–activity relationship QSAR