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Search results for python drug design
drug-design
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python
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29 search results found
Openchem
⭐
450
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Datamol
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437
Molecular Processing Made Easy.
Prolif
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286
Interaction Fingerprints for protein-ligand complexes and more
Diffsbdd
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227
A Euclidean diffusion model for structure-based drug design.
Difflinker
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215
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
Reinvent4
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150
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Targetdiff
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85
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
Clinical Trial Outcome Prediction
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60
benchmark dataset and Deep learning method (Hierarchical Interaction Network, HINT) for clinical trial approval probability prediction, published in Cell Patterns 2022.
Druggpt
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55
DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins
Py4chemoinformatics
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53
Python for chemoinformatics
Reinforced Genetic Algorithm
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46
Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm
Posecheck
⭐
40
Pose checks for 3D Structure-based Drug Design methods
Neural Plexer Pytorch
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37
Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, in Pytorch
Scopy
⭐
32
An integrated negative design python library for desirable HTS/VS database design
Protwis
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31
Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).
Cando
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29
Computational Analysis of Novel Drug Opportunities
Transformercpi2.0
⭐
25
Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that do not yet have high-quality 3D structures available.
Txgnn
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23
TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design
Dst
⭐
22
(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
Reeds
⭐
22
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.
Core
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15
CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)
Keypoint Diffusion
⭐
12
A diffusion model for structure-based drug design with faster inference from learned representations of protein structure.
Energy_model4antibody_design
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9
Energy-based Model for Antibody Design
Diffusion Hopping
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9
DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping
Moldrug
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9
MolDrug (from Molecule to Drug) is a python package for drug-oriented optimization on the chemical space
Bionoinet
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9
BionoiNet is a deep learning-based software to classify ligand-binding sites.
B3clf
⭐
6
Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.
Academia
⭐
5
Este repositorio debe ser el punto de partida y encuentro para cualquier investigador o estudiante que quiera comenzar a trabajar con/en la UIBCDF. Si has caído aquí por otro motivo y este material te es útil, eres más que bienvenido a usarlo e interaccionar con nosotros.
Microberx
⭐
5
MicrobeRX
Confid
⭐
5
ConfID: an analytical method for conformational characterization of small molecules using molecular dynamics trajectories
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