GithubHelp home page GithubHelp logo

Virtual Screen Lab's Projects

curriculum icon curriculum

Curriculum in Chemoinformatics and Computational Synthetic Biology

drug-design-at-bbb- icon drug-design-at-bbb-

Antipsychotic drugs or neuroleptics are widely used in the treatment of psychosis as a manifestation of schizophrenia and bipolar disorder. However, their effectiveness largely depends on the blood-brain barrier (BBB) permeation (pharmacokinetics, PK) and drug-receptor pharmacodynamics (PD). Therefore, in this study, we developed and implemented the in silico pipeline to design novel compounds as leads using the standard drug scaffolds with improved PK/PD properties from the standard scaffolds. As a result, the haloperidol (HAL) derivative was identified as a “magic shotgun” lead compound with better affinity to the 5-HT2A, 5-HT1D, D2, D3, and 5-HT1B receptors than the control molecule. Additionally, this hit substance was predicted to possess similar BBB permeation properties and much lower toxicological profiles in comparison to HAL. Overall, the proposed rational drug design platform for novel antipsychotic drugs based on the BBB permeation and receptor binding might be an invaluable asset for a medicinal chemist or translational pharmacologist.

genome-chaos icon genome-chaos

During the progression of cancer cells, the degree of genome instability increases leading to genome chaos in populations of malignant cells. While normally chaos is associated with ergodicity, i.e., the state when the time average of relevant parameters is equal to the phase space average, the situation with cancer propagation is more complex.

hnrnpa2b1 icon hnrnpa2b1

Heterogeneous nuclear ribonucleoprotein A2/B1 (hnRNPA2/B1) plays a pivotal role in m6A recognition, RNA metabolism, and antiviral responses. In the context of cancer, there is notable overexpression of hnRNPA2/B1, abnormal RNA levels, and m6A depositions.

neuroclick icon neuroclick

NeuroClick: software for mimicking click reaction to generate drug-like molecules permeating the blood-brain barrier

sergey-shityakov icon sergey-shityakov

Virtual laboratory for rational drug design and discovery at the blood-brain barrier supervised by Prof. Dr. Sergey Shityakov from Wuerzburg University, Germany

Recommend Projects

  • React photo React

    A declarative, efficient, and flexible JavaScript library for building user interfaces.

  • Vue.js photo Vue.js

    🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.

  • Typescript photo Typescript

    TypeScript is a superset of JavaScript that compiles to clean JavaScript output.

  • TensorFlow photo TensorFlow

    An Open Source Machine Learning Framework for Everyone

  • Django photo Django

    The Web framework for perfectionists with deadlines.

  • D3 photo D3

    Bring data to life with SVG, Canvas and HTML. 📊📈🎉

Recommend Topics

  • javascript

    JavaScript (JS) is a lightweight interpreted programming language with first-class functions.

  • web

    Some thing interesting about web. New door for the world.

  • server

    A server is a program made to process requests and deliver data to clients.

  • Machine learning

    Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.

  • Game

    Some thing interesting about game, make everyone happy.

Recommend Org

  • Facebook photo Facebook

    We are working to build community through open source technology. NB: members must have two-factor auth.

  • Microsoft photo Microsoft

    Open source projects and samples from Microsoft.

  • Google photo Google

    Google ❤️ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.