Molecular Property Diagnostic Suite for COVID-19 (MPDSCOVID-19): an open-source disease-specific drug discovery portal

Lipsa Priyadarsinee; Esther Jamir; Selvaraman Nagamani; Hridoy Jyoti Mahanta; Nandan Kumar; Lijo John; Himakshi Sarma; Asheesh Kumar; Anamika Singh Gaur; Rosaleen Sahoo; S. Vaikundamani; N. Arul Murugan; U. Deva Priyakumar; G. P. S. Raghava; Prasad V. Bharatam; Ramakrishnan Parthasarathi; V. Subramanian; G. Madhavi Sastry; G. Narahari Sastry

doi:10.46471/gigabyte.114

GigaByte (Mar 2024)

Molecular Property Diagnostic Suite for COVID-19 (MPDSCOVID-19): an open-source disease-specific drug discovery portal

Lipsa Priyadarsinee ,
Esther Jamir ,
Selvaraman Nagamani ,
Hridoy Jyoti Mahanta ,
Nandan Kumar ,
Lijo John ,
Himakshi Sarma ,
Asheesh Kumar ,
Anamika Singh Gaur ,
Rosaleen Sahoo ,
S. Vaikundamani ,
N. Arul Murugan ,
U. Deva Priyakumar ,
G. P. S. Raghava ,
Prasad V. Bharatam ,
Ramakrishnan Parthasarathi ,
V. Subramanian ,
G. Madhavi Sastry ,
G. Narahari Sastry

Affiliations

Lipsa Priyadarsinee: ORCiD; CSIR–North East Institute of Science and Technology, Jorhat, 785006, India, Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002, India
Esther Jamir: ORCiD; CSIR–North East Institute of Science and Technology, Jorhat, 785006, India
Selvaraman Nagamani: ORCiD; CSIR–North East Institute of Science and Technology, Jorhat, 785006, India, Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002, India
Hridoy Jyoti Mahanta: ORCiD; CSIR–North East Institute of Science and Technology, Jorhat, 785006, India, Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002, India
Nandan Kumar: ORCiD; CSIR–North East Institute of Science and Technology, Jorhat, 785006, India
Lijo John: ORCiD; CSIR–North East Institute of Science and Technology, Jorhat, 785006, India
Himakshi Sarma: ORCiD; CSIR–North East Institute of Science and Technology, Jorhat, 785006, India
Asheesh Kumar: ORCiD; CSIR–North East Institute of Science and Technology, Jorhat, 785006, India
Anamika Singh Gaur: ORCiD; CSIR-Indian Institute of Toxicology Research, Lucknow, 226001, Uttar Pradesh, India
Rosaleen Sahoo: CSIR–North East Institute of Science and Technology, Jorhat, 785006, India, Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002, India
S. Vaikundamani: ORCiD; CSIR–North East Institute of Science and Technology, Jorhat, 785006, India
N. Arul Murugan: ORCiD; Indraprastha Institute of Information Technology, Delhi, 110020, India
U. Deva Priyakumar: ORCiD; International Institute of Information Technology, Gachibowli, Hyderabad, 500032, India
G. P. S. Raghava: ORCiD; Indraprastha Institute of Information Technology, Delhi, 110020, India
Prasad V. Bharatam: ORCiD; National Institute of Pharmaceutical Education and Research, S.A.S. Nagar (Mohali), 160062, India
Ramakrishnan Parthasarathi: ORCiD; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002, India, CSIR-Indian Institute of Toxicology Research, Lucknow, 226001, Uttar Pradesh, India
V. Subramanian: ORCiD; Department of Chemistry, Indian Institute of Technology, Chennai, 600036, India
G. Madhavi Sastry: Schrödinger Inc., Octave, Salarpuria Sattva Knowledge City, 1st Floor, Unit 3A, Hyderabad, 500081, India
G. Narahari Sastry: ORCiD; CSIR–North East Institute of Science and Technology, Jorhat, 785006, India, Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002, India, Indian Institute of Technology (IIT) Hyderabad, Kandi, Sangareddy, Telangana, 502284, India

DOI: https://doi.org/10.46471/gigabyte.114

Abstract

Read online

Molecular Property Diagnostic Suite (MPDS) was conceived and developed as an open-source disease-specific web portal based on Galaxy. MPDSCOVID-19 was developed for COVID-19 as a one-stop solution for drug discovery research. Galaxy platforms enable the creation of customized workflows connecting various modules in the web server. The architecture of MPDSCOVID-19 effectively employs Galaxy v22.04 features, which are ported on CentOS 7.8 and Python 3.7. MPDSCOVID-19 provides significant updates and the addition of several new tools updated after six years. Tools developed by our group in Perl/Python and open-source tools are collated and integrated into MPDSCOVID-19 using XML scripts. Our MPDS suite aims to facilitate transparent and open innovation. This approach significantly helps bring inclusiveness in the community while promoting free access and participation in software development. Availability & Implementation The MPDSCOVID-19 portal can be accessed at https://mpds.neist.res.in:8085/.

Published in GigaByte

ISSN: 2709-4715 (Online)
Publisher: GigaScience Press
Country of publisher: Hong Kong
LCC subjects: Science: Mathematics: Instruments and machines: Electronic computers. Computer science
Website: https://gigabytejournal.com/

About the journal