Check out our most recent publication at CTMC

Check out our most recent publication “Virtual Screening Strategies in Medicinal Chemistry: The State of the Art and Current Challenges” at Current Topics in Medicinal Chemistry.

Author(s): Rodolpho C. Braga, Vinicius M. Alves, Arthur C. Silva, Marilia N. Nascimento, Flavia C. Silva, Luciano M. Liao and Carolina H. Andrade
Pages 1899-1912 (14)

Virtual screening (VS) techniques are well-established tools in the modern drug discovery process, mainly used for hit finding in drug discovery. The availability of knowledge of structural information, which includes an increasing number of 3D protein structures and the readiness of free databases of commercially available smallmolecules, provides a broad platform for VS. This review summarizes the current developments in VS regarding chemical databases and highlights the achievements as well as the challenges with an emphasis on a recent example of the successful application for the identification of new hits for sterol 14α-demethylase (CYP51) of Trypanosoma cruzi.

LabMol was awarded again with 2014 CINF Scholarship for Scientific Excellence prize.

2014 CINF Scholarship for Scientific Excellence Presented


The scholarship program of the Division of Chemical Information (CINF) of the American Chemical Society (ACS) is designed to reward students and postdoctoral fellows in chemical information and related sciences for scientific excellence and to foster their involvement in CINF. Since 2005, the program has awarded scholarships at each of the ACS National Meetings and has awarded 54 scholarships in total. The awards at the Fall 2014 National Meeting in San Francisco were sponsored by the Royal Society of Chemistry.

Applicants presented their posters at the CINF Welcoming Reception and the Sci-Mix session. Four scholarships valued at $1,000 each were presented to the winners at the CINF Luncheon during the same meeting.

The names of the recipients and the titles of their posters are (listed from left to right on the photo):

Alexander R. Geanes, Department of Chemistry, Vanderbilt University, Nashville, TN, USA, “BCL::EvoGen: An evolutionary algorithm for focused library design.” Co-authors: Edward W. Lowe, Jens Meiler.

Vinícius M. Alves, Faculdade de Farmácia, Universidade Federal de Goías, Goiania, Goias, Brazil, “Pred-hERG: A novel web-accessible computational tool for predicting cardiac toxicity of drug candidates. Co-authors: Rodolpho C. Braga, Meryck B. Silva, Eugene Muratov, Denis Fourches, Alexander Tropsha and Carolina H. Andrade.


Huifang Li, Vancouver Prostate Centre, University of British Columbia, Vancouver, B.C., Canada, “Targeting androgen receptor DNA-binding domain using structure-based methods to overcome resistance.” Co-authors: Fuqiang Ban, Kush Dalal, Eric, Leblanc, Paul S. Rennie, Artem Cherkasov.

Katarzyna Odziomek, Faculty of Chemistry, Laboratory of Environmental Chemometrics, University of Gdansk, Poland and Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA, “Towards Quantitative Structure-Activity Relationship (QSAR) models for nanoparticles.” Co-authors: Daniela Ushizima, Tomasz Puzyn, Maciej Haranczyk.

The next scholarships are jointly sponsored by InfoChem and Springer and will be awarded at the Spring 2015 ACS National Meeting in Denver, CO.

Guenter Grethe, Coordinator, CINF Scholarship for Scientific Excellence 


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CTMC Editor’s Choice

Current Topics in Medicinal Chemistry Editor’s Choice selected our paper!!