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De-Orphanizing Marine Molecules

22 February 2022 | CADD hit finding in silico target prediction target finding target fishing target profiling virtual screening

Recently, in Burua Scientific we have published a new article highlighting the potentially beneficial role of computer-aided drug design (CADD) techniques in marine drug discovery. As we said in the article, the oceans are an incredible source of bioactive compounds. But these compounds, once identified, are not easy to work with for a variety of reasons. Read more

RESP charges calculation using Psikit (Psi4 + RdKit)

13 September 2021 | python psikit Psi4 RdKit molecular dynamics MD ligand parameterization ligand setup

Restrained electrostatic potential atomic partial (RESP) charges calculation is nowadays a common practice to prepare ligands for MD simulations. Read more

Learning Python

18 June 2021 | Python Learning Courses

As a course instructor of python, when the course arrives to the end is usual that some students ask me about extra resources to further develop their skills in python Read more

Automatic Protein-Ligand interaction analysis

27 May 2021 | PLIP python file parsing XML python parsing protein-ligand interactions interactions analysis

The new release of PLIP, one of the most useful and complete tools to analyze protein-ligand interactions has been recently published in Nucleic Acids Research Read more

Simple web/blog creation for beginners

03 May 2021 | Web-Creation Blog-Creation Github-Pages Beginners Html Css Bootstrap Jekyll

I guess it’s done!!. The web page is fully working in a way that I like it (it can be improved in several ways, and maybe I do it in the future, but not now). Read more