Topic: drug-design Goto Github
Some thing interesting about drug-design
Some thing interesting about drug-design
drug-design,MolDrug (from Molecule to Drug) is a python package for drug-oriented optimization on the chemical space β
User: ale94mleon
Home Page: https://moldrug.rtfd.io/
drug-design,Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
User: angelruizmoreno
drug-design,A Euclidean diffusion model for structure-based drug design.
User: arneschneuing
drug-design,Awesome De novo drugs design papers
User: asarigun
drug-design,Interface-aware molecular generative framework for protein-protein interaction modulators
User: aspirincode
drug-design,List of molecular design using Generative AI and Deep Learning
User: aspirincode
drug-design,Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)
Organization: astrazeneca
drug-design,The Biochemical Algorithms Library
Organization: ball-project
drug-design,implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
User: biocheming
drug-design,Pose checks for 3D Structure-based Drug Design methods
User: cch1999
drug-design,Interaction Fingerprints for protein-ligand complexes and more
Organization: chemosim-lab
Home Page: https://prolif.readthedocs.io
drug-design,Awesome list of the data and AI/ML related projects with direct Life Science Companies participation
User: chupvl
drug-design,Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.
Organization: csbg-lsu
drug-design,Molecular Processing Made Easy.
Organization: datamol-io
Home Page: https://docs.datamol.io
drug-design,drugdesign.org source of truth
Organization: drug-design
Home Page: https://www.drugdesign.org
drug-design,A diffusion model for structure-based drug design with faster inference from learned representations of protein structure.
User: dunni3
Home Page: https://arxiv.org/abs/2311.13466
drug-design,The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules starting from well-known datasets. The selection is carried out through a series of evaluation processes. At first, the output samples of each method are evaluated according to certain physico-chemical properties such as Quantitative Estimation of Drug-likeness (QED) and Synthetic Accessibility (SA). Then, in a successive step, the assessment also includes the predicted activity towards one target protein. The final aim of the project actually is to better understand whether and how the performance of each model varies when the typology of the target protein is changed. The modified code used to run the models is provided in the GitHub repo provided in description.
User: edoardogruppi
drug-design,This project is a reimplementation of the models introduced in the following papers: "Multiobjective de novo drug design with recurrent neural networks and nondominated sorting", "REINVENT 2.0: An AI Tool for De Novo Drug Design", "Hierarchical generation of molecular graphs using structural motifs", "Mol-CycleGAN: a generative model for molecular optimization", "Multi-objective de novo drug design with conditional graph generative model" and "Graph convolutional policy network for goal-directed molecular graph generation".
User: edoardogruppi
drug-design,Computer Aided Drug Design / Komputerowe Wsparcie Projektowania LekΓ³w
User: filipspl
Home Page: https://github.com/filipsPL/CADD-PW/wiki
drug-design,Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b01220)
User: frequencykg
Home Page: https://frequencykg.github.io/BBB_calculator/
drug-design,benchmark dataset and Deep learning method (Hierarchical Interaction Network, HINT) for clinical trial approval probability prediction, published in Cell Patterns 2022.
User: futianfan
Home Page: https://www.sciencedirect.com/science/article/pii/S2666389922000186
drug-design,CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)
User: futianfan
Home Page: https://arxiv.org/pdf/1912.05910.pdf
drug-design,(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
User: futianfan
drug-design,Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm
User: futianfan
drug-design,The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the machine learning research group GMUM.
Organization: gmum
drug-design,The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
User: guanjq
drug-design,DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
User: igashov
drug-design,RetroBridge: Markov Bridge Model for Retrosynthesis Planning
User: igashov
drug-design,DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping
User: jostorge
drug-design,An integrated negative design python library for desirable HTS/VS database design
User: kotori-y
Home Page: http://scopy.cmdrg.com
drug-design,DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins
User: liyuesen
drug-design,Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, in Pytorch
User: lucidrains
drug-design,OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
User: mariewelt
Home Page: https://mariewelt.github.io/OpenChem/
drug-design,TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design
Organization: mims-harvard
Home Page: https://zitniklab.hms.harvard.edu/projects/TxGNN
drug-design,AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Organization: molecularai
drug-design,Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019
Organization: networks-learning
drug-design,This repository is the collection point of reference data for the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).
Organization: protwis
Home Page: https://gpcrdb.org
drug-design,Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).
Organization: protwis
Home Page: https://gpcrdb.org
drug-design,Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus identical calculation but for FREE (Only for Academic community). Give it a like if this helps you so that I know this is useful to others.
User: quantaosun
drug-design,Computational Analysis of Novel Drug Opportunities
Organization: ram-compbio
Home Page: http://compbio.org/protinfo/cando
drug-design,This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.
Organization: rinikerlab
Home Page: https://rinikerlab.github.io/reeds/
drug-design,LABODOCK: A Colab-Based Molecular Docking Tools
User: ryanzr
drug-design,ConfID: an analytical method for conformational characterization of small molecules using molecular dynamics trajectories
Organization: sbcblab
Home Page: http://sbcb.inf.ufrgs.br/confid
drug-design,Shape-based alignment of molecules using 3D point-based representation
Organization: sensaas
drug-design,Repository for the HackBio'2021 Internship for Team Drug-Development-A
User: ssiddhantsharma
Home Page: https://ssiddhantsharma.github.io/deep-purpose-tutorial/
drug-design,rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)
User: suneelbvs
drug-design,We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
Organization: thinklab-sjtu
drug-design,Python API for Pharmer
Organization: uibcdf
drug-design,A python package for performing GROMACS simulation ensembles
User: wehs7661
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