DeeplyTough: Learning Structural Comparison of Protein Binding Sites.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.9b00554
Abstract: Protein pocket matching, or binding site comparison, is of importance in drug discovery. Identification of similar binding pockets can help guide efforts for hit finding, understanding polypharmacology and characterization of protein function. The design of… read more here.
Keywords: protein; learning structural; deeplytough learning; comparison protein ... See more keywords
Deep Inverse Reinforcement Learning for Structural Evolution of Small Molecules
Sign Up to like & getrecommendations! Published in 2020 at "Briefings in bioinformatics"
DOI: 10.1093/bib/bbaa364
Abstract: The size and quality of chemical libraries to the drug discovery pipeline are crucial for developing new drugs or repurposing existing drugs. Existing techniques such as combinatorial organic synthesis and high-throughput screening usually make the… read more here.
Keywords: learning structural; inverse reinforcement; deep inverse; reward function ... See more keywords
Learning Structural Node Representations Using Graph Kernels
Sign Up to like & getrecommendations! Published in 2021 at "IEEE Transactions on Knowledge and Data Engineering"
DOI: 10.1109/tkde.2019.2947478
Abstract: Many applications require identifying nodes that perform similar functions in a graph. For instance, identifying structurally equivalent nodes can provide insight into the structure of complex networks. Learning latent representations that capture such structural role… read more here.
Keywords: node representations; structural node; learning structural; using graph ... See more keywords
Learning the Structural Vocabulary of a Network
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DOI: 10.1162/neco_a_00924
Abstract: Networks have become instrumental in deciphering how information is processed and transferred within systems in almost every scientific field today. Nearly all network analyses, however, have relied on humans to devise structural features of networks… read more here.
Keywords: learning structural; vocabulary network; structural vocabulary; network ... See more keywords