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Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations.
Das, Payel; Sercu, Tom; Wadhawan, Kahini; Padhi, Inkit; Gehrmann, Sebastian; Cipcigan, Flaviu; Chenthamarakshan, Vijil; Strobelt, Hendrik; Dos Santos, Cicero; Chen, Pin-Yu; Yang, Yi Yan; Tan, Jeremy P K; Hedrick, James; Crain, Jason; Mojsilovic, Aleksandra.
Afiliação
  • Das P; IBM Thomas J. Watson Research Center, Yorktown Heights, NY, USA. daspa@us.ibm.com.
  • Sercu T; Department of Applied Physics and Mathematics, Columbia University, New York, NY, USA. daspa@us.ibm.com.
  • Wadhawan K; IBM Thomas J. Watson Research Center, Yorktown Heights, NY, USA.
  • Padhi I; Facebook AI Research, New York City, NY, USA.
  • Gehrmann S; IBM Thomas J. Watson Research Center, Yorktown Heights, NY, USA.
  • Cipcigan F; IBM Thomas J. Watson Research Center, Yorktown Heights, NY, USA.
  • Chenthamarakshan V; IBM Thomas J. Watson Research Center, Yorktown Heights, NY, USA.
  • Strobelt H; Harvard John A. Paulson School of Engineering and Applied Sciences, Cambridge, MA, USA.
  • Dos Santos C; IBM Research Europe, The Hartree Centre STFC Laboratory, Warrington, UK.
  • Chen PY; IBM Thomas J. Watson Research Center, Yorktown Heights, NY, USA.
  • Yang YY; IBM Research, MIT-IBM Watson AI Lab, Cambridge, MA, USA.
  • Tan JPK; IBM Thomas J. Watson Research Center, Yorktown Heights, NY, USA.
  • Hedrick J; Amazon Web Services, New York City, NY, USA.
  • Crain J; IBM Thomas J. Watson Research Center, Yorktown Heights, NY, USA.
  • Mojsilovic A; Institute of Bioengineering and Nanotechnology, Singapore, Singapore.
Nat Biomed Eng ; 5(6): 613-623, 2021 06.
Article em En | MEDLINE | ID: mdl-33707779
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Desenho de Fármacos / Peptídeos Catiônicos Antimicrobianos / Farmacorresistência Bacteriana / Descoberta de Drogas / Aprendizado Profundo / Antibacterianos Tipo de estudo: Guideline Limite: Animals Idioma: En Ano de publicação: 2021 Tipo de documento: Article
Texto completo
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XML
PubMed Links
Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Desenho de Fármacos / Peptídeos Catiônicos Antimicrobianos / Farmacorresistência Bacteriana / Descoberta de Drogas / Aprendizado Profundo / Antibacterianos Tipo de estudo: Guideline Limite: Animals Idioma: En Ano de publicação: 2021 Tipo de documento: Article