Cool Comp. Chem. Papers: April 2022

MD & FEP on AWS Cloud HPC

A detailed description of how to get GROMACS up and running on cloud HPC is here, and the benchmarks with price per compound FEP for different instance types are also shown.

Price per FEP calculation on c-MET system

Relative Free Energy Predictions with MT-Siamese Networks

Binding Site detection & Segmentation with Deep Pocket

Learning from Docked Poses: Ligand-Based Features Rescue Structure-Based Scoring Functions

This paper is interesting as I previously worked on this, and curious to see what the authors have to say.

Interesting papers on Mol. Design.

LibINVENT: Reaction-based Generative Scaffold Decoration for Silico Library Design

This is a very useful fork/modification of Reinvent

Magic Rings: Navigation in the Ring Chemical Space Guided by the Bioactive Rings

Snapshot from the link in the paper

Miscellaneous Papers

CLAffinity: A Software Tool for Identification of Optimum Ligand Affinity for Competition-Based Primary Screens



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Leela S. Dodda

Leela S. Dodda

Computational Drug Discovery@Nimbus Tx. Previously at VantAI & Silicon Tx (Roivant companies). Yale@2018. Opinions are my own and does not reflect my employers