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Computer applications in pharmaceutical research and development
Computer applications in pharmaceutical research and development
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Computer applications in pharmaceutical research and development

Sean Ekins

Hoboken, N.J Wiley-Interscience c2006

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2
Quantum machine learning algorithms for drug discovery applications
Quantum machine learning algorithms for drug discovery applications
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Quantum machine learning algorithms for drug discovery applications

Kushal Batra Kimberley M Zorn; Daniel H Foil; Eni Minerali; Victor Oliveira Gawriljuk; Thomas R Lane; Sean Ekins

Journal of Chemical Information and Modeling Washington, DC v. 61, n. 6, p. 2641-2647, June 2021

Washington, DC 2021

Available at IFSC - Inst. Física de São Carlos    (PROD031650 )(GetIt)

3
The protein disulfide isomerase inhibitor 3-methyltoxoflavin inhibits Chikungunya virus
The protein disulfide isomerase inhibitor 3-methyltoxoflavin inhibits Chikungunya virus
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The protein disulfide isomerase inhibitor 3-methyltoxoflavin inhibits Chikungunya virus

Ana Cristina Puhl Rafaela Sachetto Fernandes; Andre Schutzer de Godoy; Laura Helena Vega Gonzales Gil; Glaucius Oliva; Sean Ekins

Bioorganic and Medicinal Chemistry Oxford v. 83, p. 117239-1-117239-8 + supplementary data, Apr. 2023

Oxford 2023

Available at IFSC - Inst. Física de São Carlos    (PROD034276 )(GetIt)

4
Discovery of PLpro and Mpro Inhibitors for SARS-CoV-2
Discovery of PLpro and Mpro Inhibitors for SARS-CoV-2
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Discovery of PLpro and Mpro Inhibitors for SARS-CoV-2

Ana Cristina Puhl Andre Schutzer de Godoy; Gabriela Dias Noske; Aline Minali Nakamura; Victor Oliveira Gawriljuk; Rafaela Sachetto Fernandes; Glaucius Oliva; Sean Ekins

ACS Omega Washington, DC v. 8, n. 25, p. 22603-22612, June 2023

Washington, DC 2023

Available at IFSC - Inst. Física de São Carlos    (PROD034641 )(GetIt)

5
Discovery of flavonoids from Pterogyne nitens with potent activity against Zika virus protease and helicase
Discovery of flavonoids from Pterogyne nitens with potent activity against Zika virus protease and helicase
Material Type:
Conference Paper 		Add to e-Shelf

Discovery of flavonoids from Pterogyne nitens with potent activity against Zika virus protease and helicase

Melina Mottin Caroline S Lima; Nathalya Cristina de Moraes Roso Mesquita; Kimberley M Zorn; Sean Ekins; Glaucius Oliva; Luís O Regasini; Carolina Horta Andrade; Brazilian Symposium on Medicinal Chemistry - BrazMedChem (9. 2019 Pirenópolis)

Anais eletrônicos Campinas : Galoá

Campinas Galoá 2019

Online access. The library also has physical copies.

6
Discovery of new Zika virus candidates natural products from Angelica keiskei with activity against NS2B-NS3 protease
Discovery of new Zika virus candidates natural products from Angelica keiskei with activity against NS2B-NS3 protease
Material Type:
Conference Paper 		Add to e-Shelf

Discovery of new Zika virus candidates natural products from Angelica keiskei with activity against NS2B-NS3 protease

Bruna K. P. Sousa Melina Mottin; David Brodsky; Lindsay Caesar; Nathalya Cristina de Moraes Roso Mesquita; Kimberley M Zorn; Nadja Cech; Glaucius Oliva; Sean Ekins; Scott Laster; Carolina Horta Andrade; Brazilian Symposium on Medicinal Chemistry - BrazMedChem (9. 2019 Pirenópolis)

Anais eletrônicos Campinas : Galoá

Campinas Galoá 2019

Online access. The library also has physical copies.

7
Development of machine learning models and the discovery of a new antiviral compound against yellow fever virus
Development of machine learning models and the discovery of a new antiviral compound against yellow fever virus
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Development of machine learning models and the discovery of a new antiviral compound against yellow fever virus

Victor Gawriljuk Ferraro Oliveira Daniel H Foil; Ana C Puhl; Kimberley M Zorn; Thomas R Lane; Olga Riabova; Vadim Makarov; Andre Schutzer de Godoy; Glaucius Oliva; Sean Ekins

Journal of Chemical Information and Modeling Washington, DC v. 61, n. 8, p. 3804-3813, Aug. 2021

Washington, DC 2021

Available at IFSC - Inst. Física de São Carlos    (PROD031888 )(GetIt)

8
Flavonoids from Pterogyne nitens as Zika virus NS2B-NS3 protease inhibitors
Flavonoids from Pterogyne nitens as Zika virus NS2B-NS3 protease inhibitors
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Article 		Add to e-Shelf

Flavonoids from Pterogyne nitens as Zika virus NS2B-NS3 protease inhibitors

Caroline Sprengel Lima Melina Mottin; Leticia Ribeiro de Assis; Nathalya Cristina de Moraes Roso Mesquita; Bruna Katiele de Paula Sousa; Lais Durco Coimbra; Karina Bispo dos Santos; Kimberley M Zorn; Rafael Victorio Carvalho Guido; Sean Ekins; Rafael Elias Marques; José Luiz Proença-Modena; Glaucius Oliva; Carolina Horta Andrade; Luis Octavio Regasini

Bioorganic Chemistry Amsterdam v. 109, p. 104719-1-104719-9, Apr 2021

Amsterdam 2021

Available at IFSC - Inst. Física de São Carlos    (PROD031279 )(GetIt)

9
Machine learning models identify inhibitors of SARS-CoV2
Machine learning models identify inhibitors of SARS-CoV2
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Article 		Add to e-Shelf

Machine learning models identify inhibitors of SARS-CoV2

Victor Gawriljuk Ferraro Oliveira Phyo Phyo Kyaw Zin; Ana C Puhl; Kimberley M Zorn; Daniel H Foil; Thomas R Lane; Brett Hurst; Tatyana Almeida Tavella; Fabio Trindade Maranhão Costa; Premkumar Lakshmanane; Jean Bernatchez; Andre Schutzer de Godoy; Glaucius Oliva; Jair L Siqueira-Neto; Peter B Madrid; Sean Ekins

Journal of Chemical Information and Modeling Washington, DC v. 61, n. 9, p. 4224-4235, Sept. 2021

Washington, DC 2021

Available at IFSC - Inst. Física de São Carlos    (PROD032053 )(GetIt)

10
A diarylamine derived from anthranilic acid inhibits ZIKV replication
A diarylamine derived from anthranilic acid inhibits ZIKV replication
Material Type:
Article 		Add to e-Shelf

A diarylamine derived from anthranilic acid inhibits ZIKV replication

Suely Silva Jacqueline Farinha Shimizu; Débora Moraes de Oliveira; Leticia Ribeiro de Assis; Cintia Bittar; Melina Mottin; Bruna Katiele de Paula Sousa; Nathalya Cristina de Moraes Roso Mesquita; Luis Octávio Regasini; Paula Rahal; Glaucius Oliva; Alexander Luke Perryman; Sean Ekins; Carolina Horta Andrade; Luiz Ricardo Goulart; Robinson Sabino-Silva; Andres Merits; Mark Harris; Ana Carolina Gomes Jardim

Scientific Reports London : Nature v. 9, p. 17703-1-17703-12, 2019

London 2019

Available at IFSC - Inst. Física de São Carlos    (PROD029776 )(GetIt)

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