Science Resources: Citation

Integrated computational approaches for designing potent pyrimidine-based CDK9 inhibitors: 3D-QSAR, docking, and molecular dynamics simulations
Computational Biology and Chemistry | 2024 Iffat Habib, Tahir Ali Chohan, Talha Ali Chohan, Fakhra Batool, Umair Khurshid, Anjum Khursheed,...
Evidence-based successful example of a structure-based approach for the prediction of designer fentanyl-like molecules
Emerging Trends in Drugs, Addictions, and Health | 2024 Giuseppe Floresta, Valeria Catalani, Vincenzo Abbate,Evidence-based successful example...
Emerging structure-based computational methods to screen the exploding accessible chemical space
Current Opinion in Structural Biology | 2024 Corentin Bedart, Conrad Veranso Simoben, Matthieu Schapira; Emerging structure-based computational...
Design, Synthesis, and Cytotoxic Assessment of New Haloperidol Analogues as Potential Anticancer Compounds Targeting Sigma Receptors
MOLECULES | 2024 Zampieri D, Romano M, Fortuna S, Amata E, et al.; Design, Synthesis, and Cytotoxic Assessment of New Haloperidol Analogues as...
Synthesis, computational studies and evaluation of benzisoxazole tethered 1,2,4-triazoles as anticancer and antimicrobial agents
Journal of Molecular Structure | 2024 Deepika Dwarakanath, Ananda Kulal, Basappa Basappa, Zhang Xi, et al.; Synthesis, computational studies...
Stabilization of the open conformation of Insulin-Regulated Aminopeptidase by a novel substrate-selective small molecule inhibitor
Protein Science | 2024 Mpakali A., Georgaki G., Buson A., Findlay A.D., et al. Stabilization of the open conformation οf insulin-regulated aminopeptidase...
Structural basis for CCR6 modulation by allosteric antagonists
Nature Communications | 2024 Wasilko, D.J., Gerstenberger, B.S., Farley, K.A. et al. Structural basis for CCR6 modulation by allosteric antagonists....
Synthesis and Anti-Trypanosoma cruzi Activity of 3-Cyanopyridine Derivatives
ACS Omega | 2024 Brian W. Slafer, Marco A. Dessoy, Ramon G. de Oliveira, Maria C. Mollo, Eun Lee, An Matheeussen, Louis Maes, Guy Caljon, Leonardo...
Scaffold hopping based designing of selective ALDH1A1 inhibitors to overcome cyclophosphamide resistance: synthesis and biological evaluation
Gera Narendra, Baddipadige Raju, Himanshu Verma, Manoj Kumar, Subheet Kumar Jain, Gurleen Kaur Tung, Shubham Thakur, Rasdeep Kaur, Satwinderjeet...
Side chain virtual screening of matched molecular pairs: a PDB-wide and ChEMBL-wide analysis
Side chain virtual screening of matched molecular pairs: a PDB-wide and ChEMBL-wide analysis Matthew P. Baumgartner, David A. Evans JOURNAL...
Ethaninidothioic acid (R5421) is not a selective inhibitor of platelet phospholipid scramblase activity
Ethaninidothioic acid (R5421) is not a selective inhibitor of platelet phospholipid scramblase activity Sarah Louise Millington‐Burges...
In Silico computational screening of Kabasura Kudineer – Official Siddha Formulation and JACOM against SARS-CoV-2 spike protein
In Silico computational screening of Kabasura Kudineer – Official Siddha Formulation and JACOM against SARS-CoV-2 spike protein Gangarapu...
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