From 773124e48e0bfa140ab671977d2e5f0be8ad8290 Mon Sep 17 00:00:00 2001 From: Muhammad Radifar Date: Wed, 21 Feb 2024 08:29:16 +0700 Subject: [PATCH] docs: update roadmap --- docs/information/roadmap.md | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/docs/information/roadmap.md b/docs/information/roadmap.md index 38cd99f..ba26910 100644 --- a/docs/information/roadmap.md +++ b/docs/information/roadmap.md @@ -7,13 +7,15 @@ However, there are many features planned, including: - **Other interactions**: Polar interaction (loose H-bond), pi-cation interaction, halogen bond, carbonyl interaction, metal complex/coordination, etc. - **Bridged interactions**: Water-bridged interaction and metal-bridged interaction. - **Anti-interactions**: Steric clash interaction, same-charge interaction, polar-non polar interaction. +- **Element and atom type interactions**: Calculate the interaction between elements or Sybil atom type [(Ballester, Schreyer, and Blundel, 2014)](https://dx.doi.org/10.1021/ci500091r). - **Bitstring AKA Bitvector**: The ability to present interaction as bitstring which allows for interaction comparison. Also add the ability to calculate the interaction similarity. - **Better compatibility with Docking results**: Create commands to make virtual screening result analysis easier. - **Better compatibility with MD results**: Create commands to make MD result analysis easier. -- **Interaction Pseudo-Atom (IPA)**: Present interaction as IPA (Desaphy et.al., 2013) with three kind of placement, at first subject, at the middle of interaction, and at second subject. -- **Hashing capability**: Integrating hashing and scoring to enable TIFP (Desaphy et. al. 2013) and PLEC (Wójcikowski, 2018). +- **Interaction Pseudo-Atom (IPA)**: Present interaction as [IPA (Desaphy et.al., 2013)](https://dx.doi.org/10.1021/ci300566n) with three kind of placement, at first subject, at the middle of interaction, and at second subject. +- **Hashing capability**: Integrating hashing and scoring to enable [TIFP (Desaphy et. al., 2013)](https://dx.doi.org/10.1021/ci300566n) and [PLEC (Wójcikowski et. al., 2018)](https://dx.doi.org/10.1093/bioinformatics/bty757). - **Structure alignment**: Add the capability to align 3D structure. Useful for accumulating IPA from different protein-ligand complexes, protein family (e.g. Kinase family) comparison, virus mutation study. - **Group/substructure interaction**: Allows interaction analysis between chemical groups or large substructure. +- **Interacting surface area**: Calculate the interacting surface area for each interaction type. - **Integration with Jupyter**: Allows the Deemian data to be processed and analyzed within Jupyter Notebook/Lab. Also allows visualization with NGLView. - **Extension with Python**: Allows user to create custom instruction via Python scripting. - **Support various file format**: Theoretically any file format that is supported by RDKit and NGL can be loaded.