Project ID: plumID:25.016
Name: Advancing in silico drug design with Bayesian refinement of AlphaFold models
Archive: https://github.com/COSBlab/bAIes-SM/archive/refs/heads/main.zip
Category: bio
Keywords: bAIes, AlphaFold, Bayesian refinement, virtual screening, docking, small-molecule, enrichment
PLUMED version: 2.11
Contributor: Samiran Sen
Submitted on: 19 Jun 2025
Publication: S. Sen, S. E. Hoff, T. I. Morozova, V. Schnapka, M. Bonomi, Advancing in silico drug design with Bayesian refinement of AlphaFold models (2025)

PLUMED input files

File Compatible with
./benchmark/1H00/logn_jeff.dat tested on master
./benchmark/2AM9/logn_jeff.dat tested on master
./benchmark/3BGS/logn_jeff.dat tested on master
./benchmark/1UDT/logn_jeff.dat tested on master
./benchmark/3F9M/logn_jeff.dat tested on master
./benchmark/3PBL/logn_jeff.dat tested on master
./benchmark/2NNQ/logn_jeff.dat tested on master
./benchmark/3KBA/logn_jeff.dat tested on master
./benchmark/1SQT/logn_jeff.dat tested on master
./benchmark/4LDO/logn_jeff.dat tested on master
./benchmark/3G6Z/logn_jeff.dat tested on master
./benchmark/1D3G/logn_jeff.dat tested on master
./benchmark/2UZ3/logn_jeff.dat tested on master
./benchmark/3ERD/logn_jeff.dat tested on master
./benchmark/1UYG/logn_jeff.dat tested on master
./benchmark/2ICA/logn_jeff.dat tested on master

Last tested: 24 Jul 2025, 00:57:12

Project description and instructions
This repository contains all the input files to reproduce the benchmark on 16 systems using bAIes. Calculations were performed with GROMACS v2022.5 and the development version of PLUMED.

Click here to open manual pages for actions used in this project.

Submission history
[v1] 19 Jun 2025: original submission

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plumeDnest:25.016