Lee ML - Search Results

1

An integrated suite of modeling tools that empower scientists in structure- and property-based drug design.

Feng JA, Aliagas I, Bergeron P, Blaney JM, Bradley EK, Koehler MF, Lee ML, Ortwine DF, Tsui V, Wu J, Gobbi A. Feng JA, et al. Among authors: lee ml. J Comput Aided Mol Des. 2015 Jun;29(6):511-23. doi: 10.1007/s10822-015-9845-4. Epub 2015 Apr 29. J Comput Aided Mol Des. 2015. PMID: 25921252

2

DISE: directed sphere exclusion.

Gobbi A, Lee ML. Gobbi A, et al. Among authors: lee ml. J Chem Inf Comput Sci. 2003 Jan-Feb;43(1):317-23. doi: 10.1021/ci025554v. J Chem Inf Comput Sci. 2003. PMID: 12546567

3

Process-driven information management system at a biotech company: concept and implementation.

Gobbi A, Funeriu S, Ioannou J, Wang J, Lee ML, Palmer C, Bamford B, Hewitt R. Gobbi A, et al. Among authors: lee ml. J Chem Inf Comput Sci. 2004 May-Jun;44(3):964-75. doi: 10.1021/ci034269o. J Chem Inf Comput Sci. 2004. PMID: 15154764

4

A searching and reporting system for relational databases using a graph-based metadata representation.

Hewitt R, Gobbi A, Lee ML. Hewitt R, et al. Among authors: lee ml. J Chem Inf Model. 2005 Jul-Aug;45(4):863-9. doi: 10.1021/ci050062e. J Chem Inf Model. 2005. PMID: 16045279

5

DEGAS: sharing and tracking target compound ideas with external collaborators.

Lee ML, Aliagas I, Dotson J, Feng JA, Gobbi A, Heffron T. Lee ML, et al. J Chem Inf Model. 2012 Feb 27;52(2):278-84. doi: 10.1021/ci2003297. Epub 2011 Nov 28. J Chem Inf Model. 2012. PMID: 22080614

6

Handling of tautomerism and stereochemistry in compound registration.

Gobbi A, Lee ML. Gobbi A, et al. Among authors: lee ml. J Chem Inf Model. 2012 Feb 27;52(2):285-92. doi: 10.1021/ci200330x. Epub 2011 Dec 28. J Chem Inf Model. 2012. PMID: 22148511

7

A probabilistic method to report predictions from a human liver microsomes stability QSAR model: a practical tool for drug discovery.

Aliagas I, Gobbi A, Heffron T, Lee ML, Ortwine DF, Zak M, Khojasteh SC. Aliagas I, et al. Among authors: lee ml. J Comput Aided Mol Des. 2015 Apr;29(4):327-38. doi: 10.1007/s10822-015-9838-3. Epub 2015 Feb 24. J Comput Aided Mol Des. 2015. PMID: 25708388

8

Atom-Atom-Path similarity and Sphere Exclusion clustering: tools for prioritizing fragment hits.

Gobbi A, Giannetti AM, Chen H, Lee ML. Gobbi A, et al. Among authors: lee ml. J Cheminform. 2015 Mar 25;7:11. doi: 10.1186/s13321-015-0056-8. eCollection 2015. J Cheminform. 2015. PMID: 25866564 Free PMC article.

9

chemalot and chemalot_knime: Command line programs as workflow tools for drug discovery.

Lee ML, Aliagas I, Feng JA, Gabriel T, O'Donnell TJ, Sellers BD, Wiswedel B, Gobbi A. Lee ML, et al. J Cheminform. 2017 Jun 12;9(1):38. doi: 10.1186/s13321-017-0228-9. J Cheminform. 2017. PMID: 29086196 Free PMC article.

10

Comparison of logP and logD correction models trained with public and proprietary data sets.

Aliagas I, Gobbi A, Lee ML, Sellers BD. Aliagas I, et al. Among authors: lee ml. J Comput Aided Mol Des. 2022 Mar;36(3):253-262. doi: 10.1007/s10822-022-00450-9. Epub 2022 Apr 1. J Comput Aided Mol Des. 2022. PMID: 35359246

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