| Extra precision docking, free energy calculation and molecular dynamics simulation studies of CDK2 inhibitors SK Tripathi, R Muttineni, SK Singh Journal of theoretical biology 334, 87-100, 2013 | 210 | 2013 |
| Identification of new anti-nCoV drug chemical compounds from Indian spices exploiting SARS-CoV-2 main protease as target Umesh, D Kundu, C Selvaraj, SK Singh, VK Dubey Journal of Biomolecular Structure and Dynamics, 1-9, 2020 | 185 | 2020 |
| Artificial intelligence and machine learning approaches for drug design: challenges and opportunities for the pharmaceutical industries C Selvaraj, I Chandra, SK Singh Molecular Diversity, 1-21, 2022 | 147 | 2022 |
| Screening, isolation and characterization of biosurfactant producing Bacillus subtilis strain ANSKLAB03 A Nayarisseri, P Singh, SK Singh Bioinformation 14 (6), 304, 2018 | 146 | 2018 |
| Artificial intelligence, big data and machine learning approaches in precision medicine & drug discovery A Nayarisseri, R Khandelwal, P Tanwar, M Madhavi, D Sharma, G Thakur, ... Current drug targets 22 (6), 631-655, 2021 | 129 | 2021 |
| Constitutive inflammatory cytokine storm: a major threat to human health KK Gupta, MA Khan, SK Singh Journal of Interferon & Cytokine Research 40 (1), 19-23, 2020 | 124 | 2020 |
| β-Sitosterol targets Trx/Trx1 reductase to induce apoptosis in A549 cells via ROS mediated mitochondrial dysregulation and p53 activation T Rajavel, P Packiyaraj, V Suryanarayanan, SK Singh, K Ruckmani, ... Scientific Reports 8 (1), 2071, 2018 | 109 | 2018 |
| Hydroxychloroquine inhibits Zika virus NS2B-NS3 protease A Kumar, B Liang, M Aarthy, SK Singh, N Garg, IU Mysorekar, R Giri ACS omega 3 (12), 18132-18141, 2018 | 108 | 2018 |
| Epigallocatechin gallate, an active green tea compound inhibits the Zika virus entry into host cells via binding the envelope protein N Sharma, A Murali, SK Singh, R Giri International journal of biological macromolecules 104, 1046-1054, 2017 | 105 | 2017 |
| Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 Guanine-N7 methyltransferase (nsp14) for identifying antiviral inhibitors against COVID-19 C Selvaraj, DC Dinesh, U Panwar, R Abhirami, E Boura, SK Singh Journal of Biomolecular Structure and Dynamics 39 (13), 4582-4593, 2021 | 102 | 2021 |
| Novel ligand-based docking; molecular dynamic simulations; and absorption, distribution, metabolism, and excretion approach to analyzing potential acetylcholinesterase … S Vijayakumar, P Manogar, S Prabhu, RAS Singh Journal of Pharmaceutical Analysis 8 (6), 413-420, 2018 | 63 | 2018 |
| Tool development for Prediction of pIC50 values from the IC50 values-A pIC50 value calculator C Selvaraj, SK Tripathi, KK Reddy, SK Singh Current Trends in Biotechnology and Pharmacy 5 (2), 1104-1109, 2011 | 63 | 2011 |
| Anti-amyloidogenic and anti-apoptotic effect of α-bisabolol against Aβ induced neurotoxicity in PC12 cells B Shanmuganathan, V Suryanarayanan, S Sathya, M Narenkumar, ... European journal of medicinal chemistry 143, 1196-1207, 2018 | 57 | 2018 |
| 3D-QSAR CoMFA study on indenopyrazole derivatives as cyclin dependent kinase 4 (CDK4) and cyclin dependent kinase 2 (CDK2) inhibitors SK Singh, N Dessalew, PV Bharatam European journal of medicinal chemistry 41 (11), 1310-1319, 2006 | 57 | 2006 |
| In silico and in vitro studies of cinnamaldehyde and their derivatives against LuxS in Streptococcus pyogenes: effects on biofilm and virulence genes RM Beema Shafreen, C Selvaraj, SK Singh, S Karutha Pandian Journal of Molecular Recognition 27 (2), 106-116, 2014 | 54 | 2014 |
| Microsecond MD Simulation and Multiple-Conformation Virtual Screening to Identify Potential Anti-COVID-19 Inhibitors Against SARS-CoV-2 Main Protease C Selvaraj, U Panwar, DC Dinesh, E Boura, P Singh, VK Dubey, SK Singh Frontiers in Chemistry 8, 1179, 2021 | 52 | 2021 |
| Combining in silico and in vitro approaches to identification of potent inhibitor against phospholipase A2 (PLA2) S Chinnasamy, G Selvaraj, C Selvaraj, AC Kaushik, S Kaliamurthi, ... International Journal of Biological Macromolecules 144, 53-66, 2020 | 52 | 2020 |
| An in silico approach to identify high affinity small molecule targeting m-TOR inhibitors for the clinical treatment of breast cancer K Patidar, U Panwar, S Vuree, J Sweta, MK Sandhu, A Nayarisseri, ... Asian Pacific journal of cancer prevention: APJCP 20 (4), 1229, 2019 | 52 | 2019 |
| Structural insights into the binding mode of flavonols with the active site of matrix metalloproteinase-9 through molecular docking and molecular dynamic simulations studies D Pradiba, M Aarthy, V Shunmugapriya, SK Singh, M Vasanthi Journal of Biomolecular Structure and Dynamics 36 (14), 3718-3739, 2018 | 52 | 2018 |
| Atom-based 3D-QSAR, molecular docking, DFT, and simulation studies of acylhydrazone, hydrazine, and diazene derivatives as IN-LEDGF/p75 inhibitors U Panwar, SK Singh Structural Chemistry 32 (1), 337-352, 2021 | 51 | 2021 |
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