Cheminformatics

Cheminformatics

track_changes Track Tracking Be alerted when new articles are added in this gateway (manage your tracking alerts via your account) Stop tracking this gateway
Home Gateways Cheminformatics
21-40 of 70 ARTICLES
Previous Next
 in 
https://doi.org/10.12688/f1000research.26756.2
Research Article metrics
Revised
Characterization of sulfated polysaccharide activity against virulent Plasmodium falciparum PHISTb/RLP1 protein
[version 2; peer review: 2 approved]
Jennifer M. Mutisya, Victor A. Mobegi, Johnson K. Kinyua, Martha N. Kivecu, Raphael O. Okoth, Gladys C. Chemwor, Edwin W. Mwakio, Agnes C. Cheruiyot, Redempta A. Yeda, Charles O. Okello, Jackline A. Juma, Benjamin H. Opot, Dennis W. Juma, Amanda L. Roth, Hosea M. Akala, Ben M. Andagalu
Peer Reviewers Eusébio Macete; Abraham Madariaga
  • Funders
  • DELTAS Africa Initiative
  • Armed Forces Health Surveillance Branch
LATEST VERSION PUBLISHED 29 Apr 2022
https://doi.org/10.12688/f1000research.109586.1
Research Article metrics
Interaction of surface glycoprotein of SARS-CoV-2 variants of concern with potential drug candidates: A molecular docking study
[version 1; peer review: 2 approved, 1 not approved]
Anuj Mavlankar, Afzal Ansari, Mukul Sharma, Purna Dwivedi, Pushpendra Singh
Peer Reviewers Akinwunmi Oluwaseun Adeoye; Nurdjannah Jane Niode; Thomas Caulfield
  • Funders
  • Research to Stop Neglected Tropical Diseases transmission (R2STOP)
  • Leprosy Research Initiative
  • Indian Council of Medical Research
  • Department of Biotechnology, Ministry of Science and Technology, India
PUBLISHED 07 Apr 2022
https://doi.org/10.12688/f1000research.109017.2
Brief Report metrics
Revised
Identification of potential biological targets of oxindole scaffolds via in silico repositioning strategies
[version 2; peer review: 2 approved]
Annachiara Tinivella, Luca Pinzi, Guido Gambacorta, Ian Baxendale, Giulio Rastelli
Peer Reviewers Carmine Varricchio; Giuseppe Felice Mangiatordi
  • Funders
  • FAR – Fondo di Ateneo per la Ricerca 2019
  • PhD fellowship from the Regione Emilia Romagna on Data-driven technologies for drug repurposing to A.T
LATEST VERSION PUBLISHED 23 Mar 2022
https://doi.org/10.12688/f1000research.108733.1
Research Article metrics
In silico screening of chloroquine analogues for compounds with more affinity for the Plasmodium falciparum chloroquine transporter as potential antimalarial drugs
[version 1; peer review: 1 approved, 1 approved with reservations]
Filex Otieno, Michael Walekhwa
Peer Reviewers David A. Fidock; Rajalakshmanan Eswaramoorthy
PUBLISHED 15 Feb 2022
https://doi.org/10.12688/f1000research.74018.2
Research Article metrics
Revised
Crystal structure of Pseudomonas aeruginosa FabB C161A, a template for structure-based design for new antibiotics
[version 2; peer review: 2 approved]
Vladyslav Yadrykhins'ky, Charis Georgiou, Ruth Brenk
Peer Reviewers Bjarte A. Lund; Klaus Reuter
  • Funder
  • Norges Forskningsråd
LATEST VERSION PUBLISHED 10 Jan 2022
https://doi.org/10.12688/f1000research.52168.2
Research Article metrics
Revised
Identification of potential inhibitors of SARS-CoV-2 S protein–ACE2 interaction by in silico drug repurposing
[version 2; peer review: 2 approved]
Fabiola E Tristán-Flores, Diana Casique-Aguirre, Raquel Pliego-Arreaga, Juan A Cervantes-Montelongo, Ponciano García-Gutierrez, Gerardo Acosta-García, Guillermo A Silva-Martínez
Peer Reviewers Fernando Yepes-Calderon; Yogendra Nayak and Krishnaprasad Baby
  • Funder
  • Consejo Nacional de Ciencia y Tecnología (CONACYT)
LATEST VERSION PUBLISHED 11 Nov 2021
https://doi.org/10.12688/f1000research.73897.1
Opinion Article metrics
NMDA receptor modulation and severe acute respiratory syndrome treatment
[version 1; peer review: 2 approved]
Blaise M. Costa
Peer Reviewers James Pearle; Jaewon Ko
  • Funder
  • American Heart Association
PUBLISHED 18 Oct 2021
https://doi.org/10.12688/f1000research.54258.1
Research Article metrics
Molecular docking and dynamic simulation of conserved B cell epitope of SARS-CoV-2 glycoprotein Indonesian isolates: an immunoinformatic approach
[version 1; peer review: 3 approved]
Fedik Abdul Rantam, Viol Dhea Kharisma, Christrijogo Sumartono, Jusak Nugraha, Andi Yasmin Wijaya, Helen Susilowati, Suryo Kuncorojakti, Alexander Patera Nugraha
Peer Reviewers Mohammad Saifur Rohman; Dur Lashari and Yasmeen Lashari; Hesham Mohammed Al-Sharani
  • Funders
  • Lembaga Pengelola Dana Pendidikan, Ministry of Finance, Republic of Indonesia
  • Ministry of Research and Technology, Republic of Indonesia
PUBLISHED 16 Aug 2021
https://doi.org/10.12688/f1000research.52549.1
Method Article metrics
Supervised topic modeling for predicting molecular substructure from mass spectrometry
[version 1; peer review: 2 approved with reservations]
Gabriel K. Reder, Adamo Young, Jaan Altosaar, Jakub Rajniak, Noémie Elhadad, Michael Fischbach, Susan Holmes
Peer Reviewers Joe Wandy; Hunter N B Moseley
  • Funder
  • National Institutes of Health
PUBLISHED 19 May 2021
https://doi.org/10.12688/f1000research.52676.1
Opinion Article metrics
Rationality over fashion and hype in drug design
[version 1; peer review: 2 approved]
José L. Medina-Franco, Karina Martinez-Mayorga, Eli Fernández-de Gortari, Johannes Kirchmair, Jürgen Bajorath
Peer Reviewers Bruno O. Viloutreix; Maria Sorokina
  • Funder
  • DGAPA-PASPA
PUBLISHED 18 May 2021
https://doi.org/10.12688/f1000research.50850.3
Research Article metrics
Revised
Identifying potential drug targets and candidate drugs for COVID-19: biological networks and structural modeling approaches
[version 3; peer review: 3 approved]
Gurudeeban Selvaraj, Satyavani Kaliamurthi, Gilles H. Peslherbe, Dong-Qing Wei
Peer Reviewers Sugunadevi Sakkiah; Dhurvas C. Dinesh; Turanli Beste
  • Funders
  • Natural Sciences and Engineering Research Council of Canada
  • Ministry of Science and Technology of the People's Republic of China
  • Concordia University
  • National Natural Science Foundation of China
  • MITACS Global Research
LATEST VERSION PUBLISHED 17 May 2021
https://doi.org/10.12688/f1000research.28040.1
Research Article metrics
Virtual screening of curcumin analogues as DYRK2 inhibitor: Pharmacophore analysis, molecular docking and dynamics, and ADME prediction
[version 1; peer review: 1 approved with reservations, 1 not approved]
La Ode Aman, Rahmana Emran Kartasasmita, Daryono Hadi Tjahjono
Peer Reviewers Mohd Athar; Hrvoje Rimac
  • Funders
  • Ministry of Research, Technology and Higher Education, Republic of Indonesia
  • Bandung Institute of Technology
PUBLISHED 17 May 2021
https://doi.org/10.12688/f1000research.28439.1
Data Note metrics
CFM: a database of experimentally validated protocols for chemical compound-based direct reprogramming and transdifferentiation
[version 1; peer review: 2 approved with reservations]
Alexey Sizykh, Khalimat Murtazalieva, Yulia Vyshkvorkina, Alexey Stupnikov, Yulia A. Medvedeva
Peer Reviewers Erdem B. Dashinimaev; Stephanie M. Willerth
  • Funder
  • Ministry of Science and Higher Education of the Russian Federation
PUBLISHED 16 Apr 2021
https://doi.org/10.12688/f1000research.52192.1
Editorial metrics NOT PEER REVIEWED
Expanding the Chemical Information Science gateway
[version 1; peer review: not peer reviewed]
José L. Medina-Franco
PUBLISHED 16 Apr 2021
https://doi.org/10.12688/f1000research.28078.1
Research Article metrics
New insights about the serine/threonine protein kinase substrates from Mycobacterium tuberculosis using molecular docking, quantum similarity analysis and DFT calculations
[version 1; peer review: 1 approved]
Alejandro Morales-Bayuelo, Jesús Sánchez-Márquez
Peer Reviewers Hugo Fraga
  • Funder
  • Fundación Universitaria Tecnológico Comfenalco
PUBLISHED 03 Feb 2021
https://doi.org/10.12688/f1000research.27141.1
Research Article metrics
Benchmark assessment of molecular geometries and energies from small molecule force fields
[version 1; peer review: 2 approved]
Victoria T. Lim, David F. Hahn, Gary Tresadern, Christopher I. Bayly, David L. Mobley
Peer Reviewers Sereina Riniker; Sreyoshi Sur
  • Funder
  • National Institutes of Health
PUBLISHED 03 Dec 2020
https://doi.org/10.12688/f1000research.25076.1
Research Article metrics
Molecular docking analysis of selected phytochemicals on two SARS-CoV-2 targets
[version 1; peer review: 1 approved, 1 approved with reservations]
Amaka Ubani, Francis Agwom, Oluwatoyin Ruth Morenikeji, Nathan Yakubu Shehu, Emmanuel Arinze Umera, Uzal Umar, Simeon Omale, John Chinyere Aguiyi, Nnaemeka Emmanuel Nnadi, Pam Dachung Luka
Peer Reviewers Yogendra Nayak; Adel S Girgis
  • Funders
  • World Bank Group
  • African Union
PUBLISHED 21 Sep 2020
https://doi.org/10.12688/f1000research.24143.1
Research Article metrics
In silico screening of known small molecules to bind ACE2 specific RBD on Spike glycoprotein of SARS-CoV-2 for repurposing against COVID-19
[version 1; peer review: 2 approved]
Bharath BR, Hrishikesh Damle, Shiban Ganju, Latha Damle
Peer Reviewers S.M. Vidya; Raghavendra HL
  • Funder
  • Atrimed Pharmaceuticals Pvt. Ltd
PUBLISHED 01 Jul 2020
https://doi.org/10.12688/f1000research.21540.2
Research Article metrics
Revised
Functional group and diversity analysis of BIOFACQUIM: A Mexican natural product database
[version 2; peer review: 3 approved]
Norberto Sánchez-Cruz, B. Angélica Pilón-Jiménez, José L. Medina-Franco
Peer Reviewers Johannes Kirchmair; W. Patrick Walters; Trong D. Tran
  • Funders
  • Consejo Nacional de Ciencia y Tecnología
  • Universidad Nacional Autónoma de México
  • Dirección General de Cómputo y de Tecnologías de Información y Comunicación
LATEST VERSION PUBLISHED 08 Jun 2020
https://doi.org/10.12688/f1000research.24218.1
Research Article metrics
Coronavirus disease 2019 drug discovery through molecular docking
[version 1; peer review: 1 approved, 2 approved with reservations]
Sweta Singh, Hector Florez
Peer Reviewers Elio Rodrigo Castillo; Fernando Yepes-Calderon; Pritha Ghosh
  • Funder
  • Universidad Distrital Francisco Jose de Caldas
PUBLISHED 03 Jun 2020
21-40 of 70 ARTICLES
Previous Next
Gateway Areas
Sign In
If you've forgotten your password, please enter your email address below and we'll send you instructions on how to reset your password.

The email address should be the one you originally registered with F1000.
Email address not valid, please try again

You registered with F1000 via Google, so we cannot reset your password.

To sign in, please click here.

If you still need help with your Google account password, please click here.

You registered with F1000 via Facebook, so we cannot reset your password.

To sign in, please click here.

If you still need help with your Facebook account password, please click here.

Code not correct, please try again
Email us for further assistance.
Server error, please try again.