R&D PROGRAMS

Molecular Property Diagnostic Suite (MPDS):
The Molecular Property Diagnostic Suite (MPDS) (http://mpds.neist.res.in) is a galaxy based open-source indigenous drug discovery and development platform. The idea was conceived in 2004 and the first MPDS platform was launched in 2017. The MPDS platform has been initially developed for the Tuberculosis (MPDSTB) and its robustness allows us to extend to further diseases such as diabetes, metabolic disorders and HIV. All these platforms have four different modules viz. data library, data processing, data analysis and advanced modules. The data library contains all the information about specific diseases including drug targets, literature, approved drugs etc. Data processing module is dedicated to the Chemoinformatics (i.e. 2D, 3D descriptors calculation) analysis. The computational drug discovery modules such as molecular docking, 2D-QSAR are available in the data analysis module. One of the important components of MPDS is compound library and it contains ~130 million compounds along with its properties. The compound library developed with the intention to address the question why the molecule behaves the way it behaves. Once the properties of the molecules have understood, a new molecule can be predicted or synthesized with the desired properties. The MPDS compound library contains a diverse set of molecules that includes drug molecules, metabolites, catalysts etc. The group has developed different models (i.e. antiviral prediction, M.tb. permeability prediction, success and failures of clinical trials) by combining chemoinformatics and machine learning approaches. MPDS portals are available at the following link Go to MPDS

ACDS Lecture Series :
The ACDS (Advanced Computation and Data Science) lecture series is an initiative of the division towards imparting high quality lectures in the field of advanced computation and data sciences. The ACDS lectures aims to impart knowledge on transforming theory into practice. As such, the lecture series not only contains subject matter but also consists of worked out examples and exercises. To enhance the effectiveness of the lecture series, the entire syllabus has been categorized into three modules: a) Background b) Introduction c) Core and d) Technical. The lecture series has been designed in four modules comprising of study materials, 400 worked examples and 2000 exercise questions. The main aim of ACDS lecture series is generate trained manpower who can actively work on the fourth paradigm of scientific discovery which is the current state-of-the art for any research.

Ongoing Projects:

Exploration of photocatalytic properties of composite nanomaterials, composed with inorganic-organic nanohybrids, semiconductor heterostructures and 2D nanomaterials, as a function of size, shape and composition of materials for CO2 reduction and fuel production.

• 1.Centre for Excellence for Advance Computation and Data Sciences BIC at CSIR-NEIST (GPP: 0389) (Budget: Rs. 190.72804 Lakhs Duration: 5 Years Funding Agency: DBT)

  The proposed centre of excellence in bioinformatics at CSIR-NEIST is aimed to integrate molecular modelling, bioinformatics, chemoinformatics, system biology and data science approaches to provide solution in various areas. Connection of traditional, bioinformatics, mathematical and statistical approaches to those of AI, ML and DL will be the key strategy for solving many societal problems in near future.

• 2.Designing advanced functional materials for better performing photovoltaic devices through in-silico study (GPP: 0360) (Budget: 36.54 Lakhs Duration: 3 Years Funding Agency: DST-Nanomission)

  Exploiting the size-, shape-, and composition dependent optoelectronic properties of nanostructured materials to design computationally the latest generation photovoltaic devices with higher efficiency. Static energy calculations are performed using SCC-DFTB method and electron transport dynamics are investigated using NEGF formalism. Development of SCC-DFTB parameters for necessary elements using automatic DFTB parameter toolkit (ADPT) based on particle swarm optimization (PSO) algorithm.

• 3.Advance hybrid nanomaterials and their photocatalytic efficiency towards solar fuel generation: A Quantum Chemical exploration (GPP: 0361) (Budget: 28.71 Lakhs Duration: 3 Years Funding Agency: DST-SERB)

Acheivements

Establishment of Center of excellence in Advanced Computation and Data Sciences, BIC at CSIR-NEIST

Events organized:

• Drug Discovery Hackathon Mentoship and Training Program during 30 September 2021 to 31 March 2022
• One day seminar on Need and Status of Bioinformatics in NER held on 15 March 2022
• Two days'workshop on Galaxy and NGS held at CSIR-NEIST during 09-10 November 2021
• Indian Conference on Bioinformatics (INBIX 2021) held at CSIR-NEIST during 11-13 November 2021
• Skill development program on AI and ML Engineers under PMKVY during February 2021 to April 2021
• One day workshop on Artificial Intelligence in Drug Discovery (AIDD) held at CSIR-NEIST on 01 September 2020
• Drug Discovery Hackathon Training Program during July 2020 to September 2020
• Conference on Recent Advances in Bioinformatics held at CSIR-NEIST during 23-26 May 2019

Publications

2022:

• A machine learning-based approach to determine infection status in recipients of BBV152 whole virion inactivated SARS-CoV-2 vaccine for serological surveys, P. Singh, R. Ujjainiya, S. Prakash, S. Naushin, V. Sardana, N.Bhatheja, A.P. Singh, J. Barman,…. G. N. Sastry, medRxiv. 2022 Jan 1
• Bandgap Engineering of ZnX (X = O, S, Se, Te) QDs/Graphene Nanocomposites: Towards the Designing of a Highly Efficient Light-Harvesting Device, K. D. Dihingia, S. Saha, and G. N. Sastry, J. Phys. Chem. Solids, 2022 Apr 13:110717
• Seroepidemiological and genomic investigation of COVID-19 spread in North East region of India, R. Wahengbam, P. Bharali, P. Manna, T. Phukan, M. G. Singh, G. Gogoi, Y. B. Tapadar, A. K. Singh, R. Konwar, C. Chikkaputtaiah, N. Velmurugan, S. Nagamani, H. J. Mahanta, H. Sarma, R. K. Sahu, P. Dutta, S. B. Wann, J. Kalita, G. N. Sastry, medRxiv 2022.01.25.22269702.
• COVID-19 impact on Socio-economic and Health Interventions: A Gaps and Peaks analysis using Clustering Approach, H. J. Mahanta, G. N. Sastry, medRxiv 2022.01.09.2226899.
• Protein-protein interaction of RdRp with its co-factor NSP8 and NSP7 to decipher the interface hotspot residues for drug targeting: A comparison between SARS-CoV-2 and SARS-CoV, H. Sarma, E. Jamir, G.N. Sastry, J Mol Struct. 2022 Jun 5; 1257:132602.

2021

• Chemoinformatics and Machine Learning Approaches for Identifying Antiviral Compounds, L. John, Y. Soujanya, H.J. Mahanta, G. N. Sastry, Mol Inform. 2021 Nov 23: e2100190
• Fate of Sc Ion Interaction with Water: A Computational Study to Address Splitting Water Versus Solvating Sc Ion, N. Kumar, Y. B. Kumar, H.Sarma, G. N. Sastry, Front. Chem., 2021, 807
• Drug Repositioning for Anti-tuberculosis drugs: An in silico polypharmacology approach, S.S. Madugula, S. Nagamani, E Jamir, L. Priyadarsinee and G. N. Sastry, Mol. Divers., 2021, 1-21
• Molecular Descriptor Analysis of Approved Drugs Using Unsupervised Learning for Drug Repurposing, S. S. Madugula, L. John, S. Nagamani, A. S. Gaur, V. V. Poroikov, G. N. Sastry Comput. Biol. Med. 2021, 104856
• Applying Polypharmacology Approach for Drug Repurposing for SARS-CoV2, E. Jamir, H. Sarma, L. Priyadarsinee, S. Nagamani, K. Kiewhuo, A. S. Gaur, R. K. Rawal, N. A. Murugan, V. Subramanian, G. N. Sastry, J. Chem. Sci., 2021(Accepted)
• Study of Lipid Heterogeneity on Bilayer Membranes using Molecular Dynamics Simulations, N. Kumar, G.N. Sastry, J. Mol. Graph. Model. ,2021, 108:108000
• A perspective on the nature of cation-π interactions, N. Kumar, G.N. Sastry, J. Chem. Sci., 2021, 133, 1-13.
• Reversible and irreversible functionalization of graphene, Y. B. Kumar, R. K. Rawal, A. Thakur, G.N. Sastry, Elsevier, 2021
• An International Virtual Workshop on Global Seismology and Tectonics (IVWGST‐2020), B. Santanu, D. Chandan, B. Pravhurjya, G.N. Sastry, Seismol, 2021, 92, 3231–3237
• Insights from a Pan India Sero-Epidemiological survey (Phenome-India Cohort) for SARS-CoV2, N. Salwa, V. Sardana, R. Ujjainiya et al., e-life, 2021
• Mycobacterium tuberculosis Cell Wall Permeability Model Generation Using Chemoinformatics and Machine Learning Approaches, S. Nagamani, G. N. Sastry, ACS Omega. 2021, 6, 27, 17472–17482
• Repurposing of approved drug molecules for viral infectious diseases: a molecular modelling approach, N. Kumar, H. Sarma and G.N. Sastry, J. Biomol. Struct. Dyn., 2021, 1-17
• Towards developing a criterion to characterize non-covalent bonds: a quantum mechanical study, N. Kumar; S. Saha; G. N. Sastry, Phys. Chem. Chm. Phys, 2021, 23, 8748-8488

2020

• Global seismology and tectonics, G. Rathore, K. K. Lal, Curr. Sci. 2020,119,1885
• Elucidating the preference of dimeric over monomeric form for thermal stability of Thermus thermophilus isopropyl malate dehydrogenase: A molecular dynamics perspective, R. Sharman, S.R. Sagurthi, G.N. Sastry, J Mol Graph Mod, 2020, 107530

2019

• Uncovering Structural and Molecular Dynamics of ESAT-6: β2M Interaction: Asp53 of Human β2-Microglobulin Is Critical for the ESAT-6: β2M Complexation, V. Jha, N.R. Rameswaram, S. Jhanardhan, R. Raman, G.N.Sastry, V. Sharma, J.S. Rao, D. Kumar, S. Mukhopadhyay, Immunol, 2019, ji1700525.
• Functionalized Rutile TiO2 (110) as a Sorbent to Capture CO2 through Noncovalent Interactions: A Computational Investigation, A. Parameswari, S. Yarasi, G. N. Sastry, J. Phys. Chem. C, 2019,3491-3504
• Data Science Driven Drug Repurposing for Metabolic Disorders (Chapter 7) In Silico Drug Design: Repurposing Techniques and Methodologies, S. Nagamani, R. Sahoo, G. Muneeswaran, G. N.Sastry, Elsevier Publication, 2019, 191-227, ISBN: 978-0-12-816125-8
• Pharmacophore Modelling and Screening: Concept, Recent Development and Application in Rational Drug Design, C. Chaudhary; G. N. Sastry, Springer, Cham, 2019, 25-53
• Uncovering Structural and Molecular Dynamics of ESAT-6: β2M Interaction: Asp53 of Human β2-Microglobulin Is Critical for the ESAT-6: β2M Complexation, V. Jha, N.R. Rameswaram, S. Jhanardhan, R. Raman, G.N.Sastry, V. Sharma, J.S. Rao, D. Kumar, S. Mukhopadhyay, Immunol, 2019, ji1700525.

Research Facilities

The ACDS division is currently equipped with 170 TF of computational facilities as mentioned below.

PCs

PCs

Gallery

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