Topic: protein-ligand-interactions Goto Github
Some thing interesting about protein-ligand-interactions
Some thing interesting about protein-ligand-interactions
protein-ligand-interactions,Multi-Atom Structure/Selection Toolkit with Interaction Capabilities
Organization: adicksonlab
protein-ligand-interactions,This repository contains the code for the work on protein-ligand interaction with GNNs and XAI
User: andmastro
protein-ligand-interactions,Official Implementation of Compass
Organization: bimsbbioinfo
Home Page: https://arxiv.org/abs/2406.06841
protein-ligand-interactions,A Transferability-guided Protein-Ligand Interaction Prediction Method
User: brian-zzz
protein-ligand-interactions,
User: caraortizmah
protein-ligand-interactions,A program analyzing 3D protein structures from PDB to generate 2D binding motifs
User: cardypro
protein-ligand-interactions,DeltaVina scoring function
User: chengwang88
Home Page: https://www.nyu.edu/projects/yzhang/DeltaVina/index.html
protein-ligand-interactions,11th place solution of NeurIPS 2024 - Predict New Medicines with BELKA competition on Kaggle: https://www.kaggle.com/competitions/leash-BELKA
User: dangnh0611
protein-ligand-interactions,All in one Structure-Based Vitual Screening workflow based on the concept of consensus docking.
Organization: drugbud-suite
Home Page: https://drugbud-suite.github.io/dockm8-web/
protein-ligand-interactions,Contact map analysis for biomolecules; based on MDTraj
User: dwhswenson
protein-ligand-interactions,
User: hkmztrk
protein-ligand-interactions,
User: hkmztrk
protein-ligand-interactions,This is a simple script to use [plip](https://github.com/pharmai/plip) to batch analysis of interactions between proteins and ligands that are results of smina (vina) docking.
User: hongyhong
protein-ligand-interactions,PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence data
User: huankoh
protein-ligand-interactions,Depict protein-ligand interactions, as calculated with PLIP, in UCSF Chimera
Organization: insilichem
Home Page: http://tangram-suite.readthedocs.io/en/latest/tangram_plip.html
protein-ligand-interactions,PepFoot: a user friendly GUI for protein footprinting analysis
User: jbellamycarter
protein-ligand-interactions,Web application for protein-ligand binding sites analysis and visualization
User: jendelel
Home Page: http://prankweb.cz
protein-ligand-interactions,Predicting Protein โ Ligand Interaction by using Deep Learning Models
User: jjerphan
protein-ligand-interactions,Analysis on the number of non-hydrogen atomic contacts between a ligand and each of specified residues on the protein following molecular docking of multiple ligands to a protein structure.
User: kevinshliu
protein-ligand-interactions,Python script that creates 2D protein-ligand interaction images
User: ldomic
protein-ligand-interactions,Protein target prediction using random forests and reliability-density neighbourhood analysis
User: lhm30
Home Page: https://pidginv3.readthedocs.io/en/latest/
protein-ligand-interactions,The NRGsuite is a PyMOL plugin (GUI) for FlexAID
User: lmorency
Home Page: http://biophys.umontreal.ca/nrg/resources.html
protein-ligand-interactions,Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, in Pytorch
User: lucidrains
protein-ligand-interactions,iGEM 2022 MIT_MAHE Software Tools
Organization: manipal-biomachines
Home Page: https://2022.igem.wiki/mit-mahe/software
protein-ligand-interactions,Analysis of 1D and 2D NMR titration experiments.
Organization: metasys-lisbp
protein-ligand-interactions,PIAWeb - a graphical web interface for PIA
User: michabirklbauer
protein-ligand-interactions,Automatic identification of important interactions and interaction-frequency-based scoring in protein-ligand complexes
User: michabirklbauer
Home Page: https://github.com/michabirklbauer/PIA
protein-ligand-interactions,Some notes (cookbook) for pyMol. Protein Crystallography course.
User: mtplr
protein-ligand-interactions,A python standalone program that predicts ligand binding sites on proteins.
User: niqolla
Home Page: https://formacio.bq.ub.edu/~u217733/LigandMapper/#
protein-ligand-interactions,Flexible Artificial Intelligence Docking
Organization: nrglab
Home Page: http://biophys.umontreal.ca/nrg
protein-ligand-interactions,Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pubs.acs.org/doi/10.1021/acs.jcim.1c00889
Organization: paccmann
protein-ligand-interactions,PrimaryOdors.org molecular docker.
User: primaryodors
protein-ligand-interactions,A method for predicting SAM interacting residues in a protein
User: raghavagps
Home Page: http://webs.iiitd.edu.in/raghava/sambinder
protein-ligand-interactions,Tools for generating hydrogen-bond interaction visualizations from Hbind
User: rasbt
Home Page: http://psa-lab.github.io/HbindViz
protein-ligand-interactions,Protein Recognition Index (PRI), measuring the similarity between H-bonding features in a given complex (predicted or designed) and the characteristic H-bond trends from crystallographic complexes
User: rasbt
Home Page: http://psa-lab.github.io/protein-recognition-index
protein-ligand-interactions,P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.
User: rdk
Home Page: https://rdk.github.io/p2rank/
protein-ligand-interactions,RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]
Organization: rxdock
Home Page: https://rxdock.gitlab.io/
protein-ligand-interactions,Methods for mapping genomic data onto 3D protein structure.
Organization: sbl-sdsc
protein-ligand-interactions,Methods for the parallel and distributed analysis and mining of the Protein Data Bank using MMTF and Apache Spark.
Organization: sbl-sdsc
protein-ligand-interactions,Methods for the parallel and distributed analysis and mining of the Protein Data Bank using MMTF and Apache Spark.
Organization: sbl-sdsc
protein-ligand-interactions,Structural Bioinformatics Training Workshop & Hackathon 2018
Organization: sbl-sdsc
protein-ligand-interactions,[Bioinformatics 2022] Cross-Modality and Self-Supervised Protein Embedding for Compound-Protein Affinity and Contact Prediction
User: shen-lab
protein-ligand-interactions,Uniprot metal binding site challenge
User: suhanc
protein-ligand-interactions,MLT-LE: predicting drugโtarget binding affinity with multi-task residual neural networks : https://arxiv.org/abs/2209.06274
User: veali
protein-ligand-interactions,Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular systems"
Organization: xieresearchgroup
Home Page: https://www.nature.com/articles/s41598-023-46382-8
protein-ligand-interactions,[AAAI 2024] Binding-Adaptive Diffusion Models for Structure-Based Drug Design
User: yangling0818
protein-ligand-interactions,[ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation
User: yangling0818
Home Page: https://openreview.net/forum?id=eejhD9FCP3
protein-ligand-interactions,Open source code for DyScore
User: yanjunli-cs
protein-ligand-interactions,Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"
User: zaixizhang
protein-ligand-interactions,Implementation of PocketGen: Generating Full-Atom Ligand-Binding Protein Pockets
User: zaixizhang
Home Page: https://zitniklab.hms.harvard.edu/projects/PocketGen/
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