Man-Ling Lee
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Explore the profile of Man-Ling Lee including associated specialties, affiliations and a list of published articles.
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11
Citations
61
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Recent Articles
1.
Lee M, Farag S, Del Cid J, Bashore C, Hallenbeck K, Gobbi A, et al.
ACS Chem Biol
. 2023 May;
18(6):1425-1434.
PMID: 37220419
In the past decade, macrocyclic peptides gained increasing interest as a new therapeutic modality to tackle intracellular and extracellular therapeutic targets that had been previously classified as "undruggable". Several technological...
2.
Aliagas I, Gobbi A, Lee M, Sellers B
J Comput Aided Mol Des
. 2022 Apr;
36(3):253-262.
PMID: 35359246
In drug discovery, partition and distribution coefficients, logP and logD for octanol/water, are widely used as metrics of the lipophilicity of molecules, which in turn have a strong influence on...
3.
Lee M, Aliagas I, Feng J, Gabriel T, ODonnell T, Sellers B, et al.
J Cheminform
. 2017 Nov;
9(1):38.
PMID: 29086196
Background: Analyzing files containing chemical information is at the core of cheminformatics. Each analysis may require a unique workflow. This paper describes the chemalot and chemalot_knime open source packages. Chemalot...
4.
Feng J, Aliagas I, Bergeron P, Blaney J, Bradley E, Koehler M, et al.
J Comput Aided Mol Des
. 2015 Apr;
29(6):511-23.
PMID: 25921252
Structure- and property-based drug design is an integral part of modern drug discovery, enabling the design of compounds aimed at improving potency and selectivity. However, building molecules using desktop modeling...
5.
Gobbi A, Giannetti A, Chen H, Lee M
J Cheminform
. 2015 Apr;
7:11.
PMID: 25866564
Background: After performing a fragment based screen the resulting hits need to be prioritized for follow-up structure elucidation and chemistry. This paper describes a new similarity metric, Atom-Atom-Path (AAP) similarity...
6.
Aliagas I, Gobbi A, Heffron T, Lee M, Ortwine D, Zak M, et al.
J Comput Aided Mol Des
. 2015 Feb;
29(4):327-38.
PMID: 25708388
Using data from the in vitro liver microsomes metabolic stability assay, we have developed QSAR models to predict in vitro human clearance. Models were trained using in house high-throughput assay...
7.
Gobbi A, Lee M
J Chem Inf Model
. 2011 Dec;
52(2):285-92.
PMID: 22148511
Automated registration of compounds from external sources is necessitated by the numerous compound acquisitions from vendors and by the increasing number of collaborations with external partners. A prerequisite for automating...
8.
Lee M, Aliagas I, Dotson J, Feng J, Gobbi A, Heffron T
J Chem Inf Model
. 2011 Nov;
52(2):278-84.
PMID: 22080614
To minimize the risk of failure in clinical trials, drug discovery teams must propose active and selective clinical candidates with good physicochemical properties. An additional challenge is that today drug...
9.
Hewitt R, Gobbi A, Lee M
J Chem Inf Model
. 2005 Jul;
45(4):863-9.
PMID: 16045279
Relational databases are the current standard for storing and retrieving data in the pharmaceutical and biotech industries. However, retrieving data from a relational database requires specialized knowledge of the database...
10.
Gobbi A, Funeriu S, Ioannou J, Wang J, Lee M, Palmer C, et al.
J Chem Inf Comput Sci
. 2004 May;
44(3):964-75.
PMID: 15154764
While established pharmaceutical companies have chemical information systems in place to manage their compounds and the associated data, new startup companies need to implement these systems from scratch. Decisions made...