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Updated: Feb 15, 2026

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Optimal water networks in protein cavities with GAsol and 3D-RISM
Lucia Fusani1,2, Ian Wall1, David Palmer2
1Platform Technology and Science, GSK Medicines Research Centre, Stevenage, Hertfordshire SG1 2NY, UK.
Motivation:
Water molecules in protein binding sites play essential roles in biological processes. The popular 3D-RISM prediction method can calculate the solvent density distribution within minutes, but is difficult to convert it into explicit water molecules.
Results:
We present GAsol, a tool that is capable of finding the network of water molecules that best fits a particular 3D-RISM density distribution in a fast and accurate manner and that outperforms other available tools by finding the globally optimal solution thanks to its genetic algorithm.
Availability And Implementation:
https://github.com/accsc/GAsol. BSD 3-clauses license.
Contact:
alvaro.x.cortes@gsk.com.
Supplementary Information:
Supplementary data are available at Bioinformatics online.
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