Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation

Search Page

Filters

My NCBI Filters

Text availability

Article attribute

Article type

Publication date

Search Results

2,506 results

Filters applied: . Clear all
Results are displayed in a computed author sort order. The Results By Year timeline is not available.
Page 1
OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules.
Roos K, Wu C, Damm W, Reboul M, Stevenson JM, Lu C, Dahlgren MK, Mondal S, Chen W, Wang L, Abel R, Friesner RA, Harder ED. Roos K, et al. Among authors: mondal s. J Chem Theory Comput. 2019 Mar 12;15(3):1863-1874. doi: 10.1021/acs.jctc.8b01026. Epub 2019 Mar 4. J Chem Theory Comput. 2019. PMID: 30768902
Novel Physics-Based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization Series.
Hong RS, Mattei A, Sheikh AY, Bhardwaj RM, Bellucci MA, McDaniel KF, Pierce MO, Sun G, Li S, Wang L, Mondal S, Ji J, Borchardt TB. Hong RS, et al. Among authors: mondal s. J Chem Inf Model. 2021 Mar 22;61(3):1412-1426. doi: 10.1021/acs.jcim.0c01410. Epub 2021 Mar 4. J Chem Inf Model. 2021. PMID: 33661005
Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding.
Miller EB, Murphy RB, Sindhikara D, Borrelli KW, Grisewood MJ, Ranalli F, Dixon SL, Jerome S, Boyles NA, Day T, Ghanakota P, Mondal S, Rafi SB, Troast DM, Abel R, Friesner RA. Miller EB, et al. Among authors: mondal s. J Chem Theory Comput. 2021 Apr 13;17(4):2630-2639. doi: 10.1021/acs.jctc.1c00136. Epub 2021 Mar 29. J Chem Theory Comput. 2021. PMID: 33779166
Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Leit S, Greenwood JR, Mondal S, Carriero S, Dahlgren M, Harriman GC, Kennedy-Smith JJ, Kapeller R, Lawson JP, Romero DL, Toms AV, Shelley M, Wester RT, Westlin W, McElwee JJ, Miao W, Edmondson SD, Masse CE. Leit S, et al. Among authors: mondal s. Bioorg Med Chem Lett. 2022 Oct 1;73:128891. doi: 10.1016/j.bmcl.2022.128891. Epub 2022 Jul 13. Bioorg Med Chem Lett. 2022. PMID: 35842205
Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
Leit S, Greenwood J, Carriero S, Mondal S, Abel R, Ashwell M, Blanchette H, Boyles NA, Cartwright M, Collis A, Feng S, Ghanakota P, Harriman GC, Hosagrahara V, Kaila N, Kapeller R, Rafi SB, Romero DL, Tarantino PM, Timaniya J, Toms AV, Wester RT, Westlin W, Srivastava B, Miao W, Tummino P, McElwee JJ, Edmondson SD, Masse CE. Leit S, et al. Among authors: mondal s. J Med Chem. 2023 Aug 10;66(15):10473-10496. doi: 10.1021/acs.jmedchem.3c00600. Epub 2023 Jul 10. J Med Chem. 2023. PMID: 37427891
Why GPCRs behave differently in cubic and lamellar lipidic mesophases.
Khelashvili G, Albornoz PB, Johner N, Mondal S, Caffrey M, Weinstein H. Khelashvili G, et al. Among authors: mondal s. J Am Chem Soc. 2012 Sep 26;134(38):15858-68. doi: 10.1021/ja3056485. Epub 2012 Sep 12. J Am Chem Soc. 2012. PMID: 22931253 Free PMC article.
2,506 results