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LIDeB Tools: a Latin American resource of freely available, open-source cheminformatics apps to assist drug discovery projects

Abstract: Cheminformatics is the chemical discipline dealing with the storage, retrieval, analysis, and manipulation of the increasing volume of available chemical data; today, it plays a fundamental role within the fields of drug discovery, biology, chemistry, and biochemistry. Open source and freely available cheminformatics tools not only contribute to the generation of public knowledge but also reduce the technological gap between high- and low- to middle-income countries. LIDeB tools comprise in-house cheminformatics applications developed and routinely used in virtual screening applications by our academic drug discovery team from Latin America. These tools are freely available as Web Apps and standalone versions through our website (https://lideb.biol.unlp.edu.ar/) and include tools for clustering of small molecules (iRaPCA and SOMoC) and decoy generation (LUDe), among others. Here, we will discuss these applications and present the result from benchmarking exercises against other previously reported similar approximations. 

 

Title: LIDeB Tools: a Latin American resource of freely available, open-source cheminformatics apps to assist drug discovery projects

Abstract: Cheminformatics is the chemical discipline dealing with the storage, retrieval, analysis, and manipulation of the increasing volume of available chemical data; today, it plays a fundamental role within the fields of drug discovery, biology, chemistry, and biochemistry. Open source and freely available cheminformatics tools not only contribute to the generation of public knowledge but also reduce the technological gap between high- and low- to middle-income countries. LIDeB tools comprise in-house cheminformatics applications developed and routinely used in virtual screening applications by our academic drug discovery team from Latin America. These tools are freely available as Web Apps and standalone versions through our website (https://lideb.biol.unlp.edu.ar/) and include tools for clustering of small molecules (iRaPCA and SOMoC) and decoy generation (LUDe), among others. Here, we will discuss these applications and present the result from benchmarking exercises against other previously reported similar approximations. 

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