Virtual Screening DatasetDatasets used in this study were downloaded from ChEMB-NTD (https://www.ebi.ac.uk/chemblntd/) deposited by various research groups.
Apicoplast Independent dataset: DeRisi Lab Malaria Box apicoplast specific dataset involved the screening of the MMV Malaria Box set of 400 anti-malarial compounds using the W2 strain in a 72 hr growth assay monitored by flow cytometry both in the presence and absence of supplemental IPP. Here, we report the raw screening data for growth in both conditions when treated with 5uM of each Malaria Box compound. Click here for CAPi Prediction Results on this dataset.
Novartis Dataset: Novartis-GNF Malaria Box dataset contains the structures and screening data for over 5,600 compounds, which were tested in dose response and confirmed to inhibit proliferation of P. falciparum (strain 3D7) parasite in human erythrocytes by more than 50% at the highest screening concentration (1.25 or 12.5 uM). Over 3200 compounds of these compounds were available for testing in powder format which allowed for testing at higher concentrations (12.5 uM) using freshly diluted stocks. Click here for CAPi Prediction Results on this dataset.
GSK Dataset: Tres Cantos Antimalarial (TCAMS) dataset involved screening of ~2 million compounds from GSK screening library and identified inhibitors of proliferation of P. falciparum strain 3D7 in human erythrocytes. This screening identified over 13,500 compounds confirmed to inhibit parasite growth by more than 80% at 2 uM concentration. Click here for CAPi Prediction Results on this dataset.
St. Jude Children's Research Hospital Dataset: St. Jude Children's Research Hospital compiled the anti-malarial compound dataset. They investigated the effectiveness of ~ 310,000 chemicals against a malaria parasite and identified more than 1,100 new compounds with confirmed activity against the malaria parasite. Of those, 172 were studied in detail; leading to identification of almost two dozen families of molecules investigators consider possible candidates for drug development. Click here for CAPi Prediction Results on this dataset. References 1. Ellen Yeh , Joseph L. DeRisi (2011) Chemical Rescue of Malaria Parasites Lacking an Apicoplast Defines Organelle Function in Blood-Stage Plasmodium falciparum. PlosOne. 2. Novartis-GNF Malaria Box, K Gagaring, R Borboa, C Francek, Z Chen, J Buenviaje, D Plouffe, E Winzeler, A Brinker, T Diagana, J Taylor, R Glynne, A Chatterjee, K Kuhen. Genomics Institute of the Novartis Research Foundation (GNF), 10675 John Jay Hopkins Drive, San Diego CA 92121, USA and Novartis Institute for Tropical Disease, 10 Biopolis Road, Chromos # 05-01, 138 670 Singapore. 3. Francisco-Javier Gamo, Laura M. Sanz, Jaume Vidal et al. (2010) Thousands of chemical starting points for antimalarial lead identification. Nature 465 (7296) 305-310. 4. W. Armand Guiguemde, Anang A. Shelat, David Bouck et al. (2010) Chemical genetics of Plasmodium falciparum. Nature 465 (7296) 311-315.