Thousands of chemical starting points for antimalarial lead identification

By F. Gamo, L. Sanz, J. Vidal, C. Cozar, E. Alvarez, J. Lavandera, D. Vanderwall, D. Green, Vinod Kumar, Samiul Hasan and 4 more. 2010

1,007 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Organic Chemistry, Public Health, Environmental and Occupational Health, Computational Chemistry & Drug Discovery

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

1. Stephen H. Bryant
2. Evan E. Bolton
3. Sunghwan Kim
4. Alán Aspuru-Guzik
5. Lianyi Han
6. Rafael Gómez‐Bombarelli
7. Tommi S. Jaakkola
8. Jian Zhang

In Organic Chemistry

1. Alán Aspuru-Guzik
2. Jorge Aguilera-Iparraguirre
3. Jian Tang
4. Stephen H. Bryant
5. Rafael Gómez‐Bombarelli
6. Lianyi Han
7. Antony J. Williams
8. Yanli Wang

In Computational Chemistry & Drug Discovery

1. Alán Aspuru-Guzik
2. Dougal Maclaurin
3. Shengchao Liu
4. Rafael Gómez‐Bombarelli
5. Jorge Aguilera-Iparraguirre
6. Evan E. Bolton
7. Valery Tkachenko
8. Timothy D. Hirzel

Citations in the corpus

• Convolutional Networks on Graphs for Learning Molecular Fingerprints (2015, background): “falciparum, the parasite that causes malaria, as measured by [5].”
• PubChem's BioAssay Database (2011, background): “As an endeavor to fight malarial disease (7) and share the scientific discovery with the worldwide community, Glaxo Smith Kline teamed up with public domain data providers and deposited the antimalarial data sets into PubChem (http://www.”
• Integrating virtual screening and combinatorial chemistry for accelerated drug discovery. (2011, background): “A library annotated with biological endpoints for more than 13,000 compounds for malaria has recently been made public [34].”
• Pre-training Molecular Graph Representation with 3D Geometry (2021, background): “Malaria [21] measures the drug efficacy against the parasite that causes malaria.”
• The ChEMBL database as linked open data (2013, background): “malaria structures [36] which is cited as the reference for a large number of activity datapoints and compounds in ChEMBL.”
• Open Source Drug Discovery with the Malaria Box Compound Collection for Neglected Diseases and Beyond (2016, neutral): “Since 2007, over 6 million compounds were screened against asexual-stage Plasmodium falciparum, at two pharmaceutical companies (GlaxoSmithKline [1] and Novartis [2]), and two Open Source Drug Discovery with the Malaria Box”
• Modeling, Inference and Optimization With Composable Differentiable Procedures (2016, background): “Dataset Solubility [22] Drug Photovoltaic efficacy [30] efficiency [35] Units log Mol/L EC50 in nM % Predict mean 4.”