QPoweredCompound2DeNovoDrugPropMax – a novel programmatic tool incorporating deep learning and in silico methods for automated in silico bio-activity discovery for any compound of interest (Unknown)
- New search for: Geoffrey A. S., Ben
- New search for: Madaj, Rafal
- New search for: Valluri, Pavan Preetham
- New search for: Geoffrey A. S., Ben
- New search for: Madaj, Rafal
- New search for: Valluri, Pavan Preetham
In:
Journal of Biomolecular Structure and Dynamics
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41
, 5
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1790-1797
;
2023
- Article (Journal) / Electronic Resource
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Title:QPoweredCompound2DeNovoDrugPropMax – a novel programmatic tool incorporating deep learning and in silico methods for automated in silico bio-activity discovery for any compound of interest
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Contributors:
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Published in:Journal of Biomolecular Structure and Dynamics ; 41, 5 ; 1790-1797
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Publisher:
- New search for: Taylor & Francis
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Publication date:2023-03-24
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Size:8 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:Unknown
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Keywords:
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Source:
Table of contents – Volume 41, Issue 5
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1527
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Predictive modeling and therapeutic repurposing of natural compounds against the receptor-binding domain of SARS-CoV-2Yadav, Manoj Kumar / Ahmad, Shaban / Raza, Khalid / Kumar, Sunil / Eswaran, Murugesh / Pasha KM, Mussuvir et al. | 2023
- 1540
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In silico screening-based discovery of inhibitors against glycosylation proteins dysregulated in cancerAlvarez, Michael Russelle S. / Grijaldo, Sheryl Joyce B. / Nacario, Ruel C. / Rabajante, Jomar F. / Heralde, Francisco M.III / Lebrilla, Carlito B. / Completo, Gladys C. et al. | 2023
- 1553
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Computer-based identification of olive oil components as a potential inhibitor of neirisaral adhesion a regulatory proteinAl-Shuaeeb, Riyadh Ahmed Atto / Yassin, A. A. / Ibrahim, Mahmoud A. A. / Abd El-Mageed, H. R. / Ghandour, M. A. / Khalil, M. M. et al. | 2023
- 1561
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Coumarin derivative as a potent drug candidate against triple negative breast cancer targeting the frizzled receptor of wingless-related integration site signaling pathwayUttarkar, Akshay / Kishore, Alice Preethi / Srinivas, Sudhanva M. / Rangappa, Shobith / Kusanur, Raviraj / Niranjan, Vidya et al. | 2023
- 1574
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In silico bioprospecting of antiviral compounds from marine fungi and mushroom for rapid development of nutraceuticals against SARS-CoV-2Srivastav, Amit Kumar / Jaiswal, Jyoti / Kumar, Umesh et al. | 2023
- 1586
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The interaction of DNMT1 and DNMT3A epigenetic enzymes with phthalates and perfluoroalkyl substances: an in silico approachInnamorati, Giorgia / Pierdomenico, Maria / Benassi, Barbara / Arcangeli, Caterina et al. | 2023
- 1603
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Traditional herbal compounds as candidates to inhibit the SARS-CoV-2 main protease: an in silico studyde Oliveira, Osmair Vital / Cristina Andreazza Costa, Maria / Marques da Costa, Ricardo / Giordano Viegas, Rafael / Paluch, Andrew S. / Miguel Castro Ferreira, Márcia et al. | 2023
- 1617
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Modeling mRNA-based vaccine YFV.E1988 against yellow fever virus E-protein using immuno-informatics and reverse vaccinology approachKhan, Nabiha Tasneem / Zinnia, Maliha Afroj / Islam, Abul Bashar Mir Md. Khademul et al. | 2023
- 1639
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Ligand pathways in estrogen-related receptorsFischer, André / Bardakci, Ferhat / Sellner, Manuel / Lill, Markus A. / Smieško, Martin et al. | 2023
- 1649
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Synthesis, in vitro biological screening and docking study of benzo[d]oxazole bis Schiff base derivatives as a potent anti-Alzheimer agentTaha, Muhammad / Rahim, Fazal / Zaman, Khalid / Anouar, El Hassane / Uddin, Nizam / Nawaz, Faisal / Sajid, Muhammad / Khan, Khalid Mohammed / Shah, Adnan Ali / Wadood, Abdul et al. | 2023
- 1665
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Molecular dynamics simulations and in vitro studies of hybrid decellularized leaf-peptide-polypyrrole composites for potential tissue engineering applicationsMitchell, Saige M. / Pajovich, Harrison T. / Broas, Sarah M. / Hugo, Mindy M. / Banerjee, Ipsita A. et al. | 2023
- 1681
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Search for potentially biased epidermal growth factor receptor (EGFR) inhibitors through pharmacophore modelling, molecular docking, and molecular dynamics (MD) simulation approachesJethwa, Megha / Gangopadhyay, Aditi / Saha, Achintya et al. | 2023
- 1690
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Structural exploration of common pharmacophore based berberine derivatives as novel histone deacetylase inhibitor targeting HDACs enzymesKandasamy, Saravanan / Selvaraj, Manikandan / Muthusamy, Karthikeyan / Varadaraju, Naveena / Kannupal, Srinivasan / Sekar, Ashok Kumar / Vilwanathan, Ravikumar et al. | 2023
- 1704
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Berberine chloride (dual topoisomerase I and II inhibitor) modulate mitochondrial uncoupling protein (UCP1) in molecular docking and dynamic with in-vitro cytotoxic and mitochondrial ATP productionFerdous, Md. Reyad-ul / Abdalla, Mohnad / Yang, Mengjiao / Xiaoling, Li / Song, Yongfeng et al. | 2023
- 1715
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An in silico molecular modeling approach of halolactone derivatives as potential inhibitors for human immunodeficiency virus type-1 reverse transcriptase enzymeda Costa, Ana Paula Lima / Cardoso, Fábio José Bonfim / Molfetta, Fábio Alberto de et al. | 2023
- 1730
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Antiproliferative studies of transition metal chelates of a pyrazolone based hydrazone derivativePhilip, Surya / Jayasree, Elambalassery G. / Mohanan, Kochukittan et al. | 2023
- 1745
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Charge reversal mutations in mesophilic-thermophilic orthologous protein pairs and their role in enhancing coulombic interaction energyHait, Suman / Basu, Sudipto / Kundu, Sudip et al. | 2023
- 1753
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Synthesis, spectroscopic characterization, molecular docking and in vitro cytotoxicity investigations on 8-Amino-6-Methoxy Quinolinium Picrate: a novel breast cancer drugGeetha, R. / Meera, M. R. / Vijayakumar, C. / Premkumar, R. / Milton Franklin Benial, A. et al. | 2023
- 1767
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Identification of SARS-CoV-2 main protease inhibitors from FDA-approved drugs by artificial intelligence-supported activity prediction systemKomatsu, Hirotsugu / Tanaka, Takeshi / Ye, Zhengmao / Ikeda, Ken / Matsuzaki, Takao / Yasugi, Mayo / Hosoda, Masato et al. | 2023
- 1776
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Computational assessment of phytochemicals of medicinal plants from Mexico as potential inhibitors of Salmonella enterica efflux pump AcrB proteinOyedara, Omotayo O. / Fadare, Olatomide A. / Franco-Frías, Eduardo / Heredia, Norma / García, Santos et al. | 2023
- 1790
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QPoweredCompound2DeNovoDrugPropMax – a novel programmatic tool incorporating deep learning and in silico methods for automated in silico bio-activity discovery for any compound of interestGeoffrey A. S., Ben / Madaj, Rafal / Valluri, Pavan Preetham et al. | 2023
- 1798
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A benzimidazole scaffold as a promising inhibitor against SARS-CoV-2Mudi, Prafullya Kumar / Mahanty, Ayan Kumar / Kotakonda, Muddukrishnaiah / Prasad, Sunnapu / Bhattacharyya, Subires / Biswas, Bhaskar et al. | 2023
- 1811
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Lead optimization, pharmacophore development and scaffold design of protein kinase CK2 inhibitors as potential COVID-19 therapeuticsYadav, Siddharth / Ahamad, Shahzaib / Gupta, Dinesh / Mathur, Puniti et al. | 2023
- 1828
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Synthesis, characterizations of aryl-substituted dithiodibenzothioate derivatives, and investigating their anti-Alzheimer's propertiesÇalışır, Ümit / Camadan, Yasemin / Çiçek, Baki / Akkemik, Ebru / Eyüpoğlu, Volkan / Adem, Şevki et al. | 2023
- 1846
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Molecular docking, molecular dynamics simulation and MM-GBSA studies of the activity of glycyrrhizin relevant substructures on SARS-CoV-2 RNA-dependent-RNA polymeraseZamzami, Mazin A. et al. | 2023
- 1859
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Immunoinformatics analysis for design of multi-epitope subunit vaccine by using heat shock proteins against Schistosoma mansoniPandya, Nirali / Kumar, Amit et al. | 2023
- 1879
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On the recognition of Yersinia protein tyrosine phosphatase by carboxylic acid derivativesMitrasinovic, Petar M. et al. | 2023
- 1895
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Bovine serum albumin interaction, molecular docking, anticancer and antimicrobial activities of Co(II) Schiff base complex derived from Nophen ligandJeevitha Rani, J. / Mary Imelda Jayaseeli, A. / Sankarganesh, M. / Nandini Asha, R. et al. | 2023
- 1904
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N-acetylglucosamine-phosphatidylinositol de-N-acetylase as a novel target for probing potential inhibitor against Leishmania donovaniKumar, Mukesh / Tripathi, Manish Kumar / Gupta, Deepali / Kumar, Sanjit / Biswas, Nihar Ranjan / Ethayathulla, A. S. / Kaur, Punit et al. | 2023
- 1919
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An investigation for the interaction of gamma oryzanol with the Mpro of SARS-CoV-2 to combat COVID-19: DFT, molecular docking, ADME and molecular dynamics simulationsRaman, Anirudh Pratap Singh / Singh, Madhur Babu / Vishvakarma, Vijay Kumar / Jain, Pallavi / Kumar, Ajay / Sachdeva, Shallu / Kumari, Kamlesh / Singh, Prashant et al. | 2023
- 1930
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Cytotoxic and apoptotic effects of some (R)-carvone-isoxazoline derivatives on human fibrosarcoma and carcinoma cells: experimental evaluation for cytotoxicity, molecular docking and molecular dynamics studiesOubella, Ali / Bimoussa, Abdoullah / Byadi, Said / Laamari, Yassine / Fawzi, Mourad / N’ait ousidi, Abdellah / Oblak, Domen / Auhmani, Aziz / Riahi, Abdelkhalek / Morjani, Hamid et al. | 2023
- 1944
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Design, synthesis, molecular modeling, DFT, ADME and biological evaluation studies of some new 1,3,4-oxadiazole linked benzimidazoles as anticancer agents and aromatase inhibitorsAcar Çevik, Ulviye / Celik, Ismail / Işık, Ayşen / Ahmad, Iqrar / Patel, Harun / Özkay, Yusuf / Kaplancıklı, Zafer Asım et al. | 2023
- 1959
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Molecular modelling and structure-activity relationship of a natural derivative of o-hydroxybenzoate as a potent inhibitor of dual NSP3 and NSP12 of SARS-CoV-2: in silico studyAyipo, Yusuf Oloruntoyin / Ahmad, Iqrar / Najib, Yahaya Sani / Sheu, Sikirat Kehinde / Patel, Harun / Mordi, Mohd Nizam et al. | 2023
- 1978
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In silico identification of potential phytochemical inhibitors targeting farnesyl diphosphate synthase of cotton bollworm (Helicoverpa armigera)Alam, Md Shahid / Sharma, Monica / Kumar, Rakesh / Das, Joy / Rode, Surabhi / Kumar, Pravindra / Prasad, Ramasare / Sharma, Ashwani Kumar et al. | 2023
- 1988
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Discovery of new 1,4-disubstituted 1,2,3-triazoles: in silico ADME profiling, molecular docking and biological evaluation studiesŞahin, İrfan / Çeşme, Mustafa / Yüce, Neslihan / Tümer, Ferhan et al. | 2023
- 2002
-
Identification of natural products against enoyl-acyl-carrier-protein reductase in malaria via combined pharmacophore modeling, molecular docking and simulations studiesManhas, Anu / Ghosh, Amar / Verma, Yogesh / Das, Tanay / Jha, Prakash C. et al. | 2023
- 2016
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Descriptor-free QSAR: effectiveness in screening for putative inhibitors of FGFR1Joel, I. Y. / Sulaimon, L. A. / Idris, M. O. / Adigun, T. O. / Adisa, R. A. / Ademoye, T. A. / Ogunleye, M. O. / Olaniyi, T. O. et al. | 2023
- 2033
-
Virtual screening of natural products inspired in-house library to discover potential lead molecules against the SARS-CoV-2 main proteaseGarg, Aakriti / Goel, Narender / Abhinav, Nipun / Varma, Tanmay / Achari, Anushree / Bhattacharjee, Pinaki / Kamal, Izaz Monir / Chakrabarti, Saikat / Ravichandiran, Velayutham / Reddy, Araveeti Madhusudhana et al. | 2023
- 2046
-
Detailed investigation of catalytically important residues of class A β-lactamaseAgarwal, Vidhu / Yadav, Tara Chand / Tiwari, Akhilesh / Varadwaj, Pritish et al. | 2023