diff --git a/software/index.md b/software/index.md index d7768133..45e1fc6b 100644 --- a/software/index.md +++ b/software/index.md @@ -7,11 +7,16 @@ image: feature: pages/banner_software.jpg --- -This page provide you links to software and software manuals of the computational structural biology group. +This page provide you links to software, web services and datasets of the computational structural biology group. * table of contents {:toc} +
+### WEB PORTAL + All software offered as web service can be access from our web portal at: + + * [**wenmr.science.uu.nl**](https://wenmr.science.uu.nl){:target="_blank"}
### HADDOCK @@ -19,88 +24,94 @@ This page provide you links to software and software manuals of the computationa * [**HADDOCK best practice guide**](/software/bpg) - A must read when starting to use our software! - * [**HADDOCK2.4/5 software**](/software/haddock2.4/) - Official 2.4/5 production version + * [**HADDOCK2.5 software**](/software/haddock2.5/) - Official 2.5 production version - * [**HADDOCK2.4 web server**](https://wenmr.science.uu.nl/haddock2.4/) - production version + * [**HADDOCK2.4 web server**](https://wenmr.science.uu.nl/haddock2.4/){:target="_blank"} - production version (running the 2.5 version of HADDOCK in background) - * [**HADDOCK3 software**](/software/haddock3) - A new, very experimental [BioExcel](https://www.bioexcel.eu) redesign of HADDOCK in a modular code. Use it at your own risk! + * [**HADDOCK3 software**](/software/haddock3) - A [BioExcel](https://www.bioexcel.eu){:target="_blank"} redesign of HADDOCK in a modular code. Still in beta release.
### [HADDOCKING GitHub repository](https://github.com/haddocking) The GitHub repository for HADDOCK and its associated tools - * [**Arctic-3D**](https://github.com/haddocking/arctic3d): - ARCTIC-3D is a software for data-mining and clustering of protein interface information. It allows you to retrieve all the existing interface information for your desired protein from the [PDBE graph database](https://www.ebi.ac.uk/pdbe/pdbe-kb/), grouping similar interfaces in interacting surfaces. + * [**Arctic-3D**](https://github.com/haddocking/arctic3d){:target="_blank"}: + ARCTIC-3D is a software for data-mining and clustering of protein interface information. + It allows you to retrieve all the existing interface information for your desired protein from + the [PDBE graph database](https://www.ebi.ac.uk/pdbe/pdbe-kb/){:target="_blank"}, grouping similar interfaces in interacting surfaces.
+ Also available as **[web service](https://wenmr.science.uu.nl/arctic3d){:target="_blank"}** + + * [**Binding_affinity: PRODIGY**](https://github.com/haddocking/binding_affinity){:target="_blank"}: + A collection of Python scripts to predict the binding affinity in protein-protein complexes.
+ Also available as **[web service](https://wenmr.science.uu.nl/prodigy){:target="_blank"}** - * [**Binding_affinity: PRODIGY**](https://github.com/haddocking/binding_affinity): - A collection of Python scripts to predict the binding affinity in protein-protein complexes. + * [**DisVis**](https://github.com/haddocking/disvis){:target="_blank"}: + A Python package and command-line tool to quantify and visualize the accessible interaction space of distance-restrained biomolecular complexes.
+ Also available as **[web service](https://wenmr.science.uu.nl/disvis){:target="_blank"}** - * [**DisVis**](https://github.com/haddocking/disvis): - A Python package and command-line tool to quantify and visualize the accessible interaction space of distance-restrained biomolecular complexes. + * [**Fraction of common contact clustering**](https://github.com/haddocking/fcc){:target="_blank"}: + Clustering of biomolecular complexes based on the fraction of common contacts - * [**Fraction of common contact clustering**](https://github.com/haddocking/fcc): - Clustering of biomolecular complexes based on the fraction of common contacts + * [**HADDOCK-tools**](https://github.com/haddocking/haddock-tools){:target="_blank"}: + A collection of useful scripts related to HADDOCK - * [**HADDOCK-tools**](https://github.com/haddocking/haddock-tools): - A collection of useful scripts related to HADDOCK + * [**PDB-tools**](https://github.com/haddocking/pdb-tools){:target="_blank"}: + A collection of Python scripts for the manipulation (renumbering, changing chain and segIDs...) of PDB files. + For documentation refer to [https://www.bonvinlab.org/pdb-tools/](https://www.bonvinlab.org/pdb-tools/){:target="_blank"}.
+ Also available as **[web service](https://wenmr.science.uu.nl/pdbtools){:target="_blank"}** - * [**PDB-tools**](https://github.com/haddocking/pdb-tools): - A collection of Python scripts for the manipulation (renumbering, changing chain and segIDs...) of PDB files. - For documentation refer to [https://www.bonvinlab.org/pdb-tools/](https://www.bonvinlab.org/pdb-tools/). - And now also available as [web portal](https://wenmr.science.uu.nl/pdbtools)! + * [**PowerFit**](https://github.com/haddocking/powerfit){:target="_blank"}: + PowerFit is a Python package and simple command-line program to automatically fit high-resolution atomic structures in cryo-EM densities.
+ Also available as **[web service](https://alcazar.science.uu.nl/services/POWERFIT){:target="_blank"}** - * [**PowerFit**](https://github.com/haddocking/powerfit): - PowerFit is a Python package and simple command-line program to automatically fit high-resolution atomic structures in cryo-EM densities. + * [**Samplex**](https://github.com/haddocking/samplex){:target="_blank"}: + Samplex is an automatic and unbiased method to distinguish perturbed and unperturbed regions in a protein existing + in two distinct states (folded/partially unfolded, bound/unbound). Samplex takes as input a set of data and the corresponding + 3D structure and returns the confidence for each residue to be in a perturbed or unperturbed state. - * [**Samplex**](https://github.com/haddocking/samplex): - Samplex is an automatic and unbiased method to distinguish perturbed and unperturbed regions in a protein existing in two distinct states (folded/partially unfolded, bound/unbound). Samplex takes as input a set of data and the corresponding three-dimensional structure and returns the confidence for each residue to be in a perturbed or unperturbed state. + * [**WHISCY**](https://github.com/haddocking/whiscy){:target="_blank"}: + WHISCY is a program to predict protein-protein interfaces. It is primarily based on conservation, + but it also takes into account structural information.
+ Also available as **[web service](https://wenmr.science.uu.nl/whiscy){:target="_blank"}**
### 3D-DART DNA modelling 3D-DART provides a convenient means of generating custom structural models of DNA. Our server is no longer in operation because of security issues, but you can run it yourself from a docker container. Visit for this our GitHub repo below. - * [**3D-DART**](https://github.com/haddocking/3D-DART-server/) - -
-### Bioinformatics interface predictors - - * [**WHISCY**](https://nmr.chem.uu.nl/Software/whiscy/index.html) - WHISCY is a program to predict protein-protein interfaces. It is primarily based on conservation, but it also takes into account structural information. - - * [**CPORT**](https://alcazar.science.uu.nl/services/CPORT) - CPORT is an algorithm for the prediction of protein-protein interface residues. It combines six interface prediction methods into a consensus predictor + * [**3D-DART**](https://github.com/haddocking/3D-DART-server/){:target="_blank"}
### Deep learning protein interactions - * [**DeepRank**](https://github.com/DeepRank/deeprank) + * [**DeepRank**](https://github.com/DeepRank/deeprank){:target="_blank"} DeepRank is a general, configurable deep learning framework for data mining protein-protein interactions (PPIs) using 3D convolutional neural networks (CNNs). - * [**DeepRank-GNN**](https://github.com/DeepRank/Deeprank-GNN) + * [**DeepRank-GNN**](https://github.com/DeepRank/Deeprank-GNN){:target="_blank"} DeepRank-GNN is a general, configurable deep learning framework for data mining protein-protein interactions (PPIs) using graph convolutional neural networks (CNNs). - * [**DeepRank-GNN-esm**](https://github.com/haddocking/DeepRank-GNN-esm) + * [**DeepRank-GNN-esm**](https://github.com/haddocking/DeepRank-GNN-esm){:target="_blank"} DeepRank-GNN-esm is a general, configurable deep learning framework for data mining protein-protein interactions (PPIs) using graph convolutional neural networks (CNNs) and including language model features.
### Benchmarks and datasets -* Docking benchmark of membrane protein complexes ([GitHub](https://github.com/haddocking/MemCplxDB)) and associated decoy dataset [ https://doi.org/10.15785/SBGRID/618]( https://doi.org/10.15785/SBGRID/618) +* Docking benchmark of membrane protein complexes ([GitHub](https://github.com/haddocking/MemCplxDB){:target="_blank"}) and associated decoy dataset [ https://doi.org/10.15785/SBGRID/618]( https://doi.org/10.15785/SBGRID/618){:target="_blank"} + +* Cleaned Docking Benchmark 5 dataset, HADDOCK-ready, with unbound and bound structures matched: [https://github.com/haddocking/BM5-clean](https://github.com/haddocking/BM5-clean){:target="_blank"} -* Cleaned Docking Benchmark 5 dataset, HADDOCK-ready, with unbound and bound structures matched: [https://github.com/haddocking/BM5-clean](https://github.com/haddocking/BM5-clean) +* HADDOCK docking decoys for the new entries (55) of the protein-protein Docking Benchmark5: [https://data.sbgrid.org/dataset/131/](https://data.sbgrid.org/dataset/131/){:target="_blank"} -* HADDOCK docking decoys for the new entries (55) of the protein-protein Docking Benchmark5: [https://data.sbgrid.org/dataset/131/](https://data.sbgrid.org/dataset/131/) +* Docking models for Docking Benchmark 4, 5 and CAPRI score_set: [https://doi.org/10.15785/SBGRID/684](https://doi.org/10.15785/SBGRID/684){:target="_blank"} -* Docking models for Docking Benchmark 4, 5 and CAPRI score_set: [https://doi.org/10.15785/SBGRID/684](https://doi.org/10.15785/SBGRID/684) +* HADDOCK refined models for the biological/crystallographic interfaces collected in the DC and MANY datasets: [https://doi.org/10.15785/SBGRID/566](https://doi.org/10.15785/SBGRID/566){:target="_blank"} -* HADDOCK refined models for the biological/crystallographic interfaces collected in the DC and MANY datasets: [https://doi.org/10.15785/SBGRID/566](https://doi.org/10.15785/SBGRID/566) +* HADDOCK models of mutant protein complexes: [https://doi.org/10.15785/SBGRID/651](https://doi.org/10.15785/SBGRID/651){:target="_blank"} -* HADDOCK models of mutant protein complexes: [https://doi.org/10.15785/SBGRID/651](https://doi.org/10.15785/SBGRID/651) +* [Protein-DNA docking benchmark](https://github.com/haddocking/Prot-DNABenchmark){:target="_blank"} -* [Protein-DNA docking benchmark](https://github.com/haddocking/Prot-DNABenchmark) +* [Protein-small molecule benchmark](https://github.com/haddocking/shape-restrained-haddocking){:target="_blank"} containing all data related to our shape-restrained protein-ligand docking protocol (based on the DUDe small molecule benchmark. See the related tutorial [here](https://www.bonvinlab.org/education/HADDOCK24/shape-small-molecule/){:target="_blank"} -* [Protein-cyclic peptide docking benchmark](https://github.com/haddocking/cyclic-peptides) and associated models dataset [https://data.sbgrid.org/dataset/912](https://data.sbgrid.org/dataset/912) +* [Protein-cyclic peptide docking benchmark](https://github.com/haddocking/cyclic-peptides){:target="_blank"} and associated models dataset [https://data.sbgrid.org/dataset/912](https://data.sbgrid.org/dataset/912){:target="_blank"}. -* All-atom and Coarse-grained HADDOCK docking models for Protein-DNA complexes: [https://zenodo.org/record/3941636](https://zenodo.org/record/3941636) +* All-atom and Coarse-grained HADDOCK docking models for Protein-DNA complexes: [https://zenodo.org/record/3941636](https://zenodo.org/record/3941636){:target="_blank"} -* [Dataset of modelled protein-cyclic peptide complexes](https://data.sbgrid.org/dataset/912/) obtained with HADDOCK corresponding to the optimal protocol described in [Charitou et al. JCTC 2022](https://doi.org/10.1021/acs.jctc.2c00075) +* [Dataset of modelled protein-cyclic peptide complexes](https://data.sbgrid.org/dataset/912/){:target="_blank"} obtained with HADDOCK corresponding to the optimal protocol described in [Charitou et al. JCTC 2022](https://doi.org/10.1021/acs.jctc.2c00075){:target="_blank"}