ramirezlab/ramirezlab.github.io

The Website of the Ramiréz Lab

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DrugBud-Suite/DockM8

All in one Structure-Based Vitual Screening workflow based on the concept of consensus docking.

Language: Jupyter Notebook - Size: 179 MB - Last synced: about 18 hours ago - Pushed: 1 day ago - Stars: 7 - Forks: 0

virtualscreenlab/Sergey-Shityakov

Virtual laboratory for rational drug design and discovery at the blood-brain barrier supervised by Prof. Dr. Sergey Shityakov from Wuerzburg University, Germany

Language: Python - Size: 657 KB - Last synced: about 23 hours ago - Pushed: 1 day ago - Stars: 6 - Forks: 6

NikhilMukraj/mod-qsar

A modular inverse QSAR pipeline

Language: Python - Size: 20.1 MB - Last synced: 1 day ago - Pushed: 1 day ago - Stars: 5 - Forks: 0

LIYUESEN/druggpt

DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins

Language: Python - Size: 90.8 KB - Last synced: about 7 hours ago - Pushed: 1 day ago - Stars: 92 - Forks: 11

protwis/gpcrdb_data

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).

Language: HTML - Size: 979 MB - Last synced: 1 day ago - Pushed: 1 day ago - Stars: 24 - Forks: 28

ale94mleon/MolDrug

MolDrug is a python package for drug-oriented optimization on the chemical space ​

Language: Python - Size: 98.8 MB - Last synced: 1 day ago - Pushed: 2 days ago - Stars: 10 - Forks: 2

ram-compbio/CANDO

Computational Analysis of Novel Drug Opportunities

Language: Python - Size: 11.7 MB - Last synced: 4 days ago - Pushed: 4 days ago - Stars: 33 - Forks: 9

Dunni3/FlowMol

Mixed continous/categorical flow-matching model for de novo molecule generation.

Language: Python - Size: 530 KB - Last synced: 4 days ago - Pushed: 4 days ago - Stars: 23 - Forks: 3

gautammalik-git/AutoDock-GPU-Pipeline

This pipeline facilitates setting up ligand docking against a protein using AutoDock-GPU. It streamlines the process of docking a ligand library onto a protein structure, leveraging the enhanced performance of AutoDock-GPU for faster results.

Language: Python - Size: 43 KB - Last synced: 4 days ago - Pushed: 4 days ago - Stars: 2 - Forks: 0

igashov/DiffLinker

DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design

Language: Python - Size: 17.8 MB - Last synced: 4 days ago - Pushed: 30 days ago - Stars: 253 - Forks: 38

asarigun/awesome-denovo-papers

Awesome De novo drugs design papers

Size: 57.6 KB - Last synced: 5 days ago - Pushed: 6 months ago - Stars: 75 - Forks: 10

mqcomplab/iSIM

Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real number descriptors.

Language: Jupyter Notebook - Size: 602 KB - Last synced: 7 days ago - Pushed: 7 days ago - Stars: 14 - Forks: 6

datamol-io/datamol

Molecular Processing Made Easy.

Language: Python - Size: 111 MB - Last synced: 12 days ago - Pushed: 3 months ago - Stars: 426 - Forks: 46

smb-h/de-novo-drug-discovery

De Novo Drug Design

Language: Jupyter Notebook - Size: 63.7 MB - Last synced: 10 days ago - Pushed: 10 days ago - Stars: 0 - Forks: 0

mims-harvard/TxGNN

TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design

Language: Jupyter Notebook - Size: 6.71 MB - Last synced: 11 days ago - Pushed: 11 days ago - Stars: 51 - Forks: 19

chemosim-lab/ProLIF

Interaction Fingerprints for protein-ligand complexes and more

Language: Python - Size: 6.53 MB - Last synced: 6 days ago - Pushed: 2 months ago - Stars: 323 - Forks: 63

MolecularAI/REINVENT4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Language: Python - Size: 1.24 GB - Last synced: 12 days ago - Pushed: 20 days ago - Stars: 222 - Forks: 53

chupvl/awesome-ls-ventures

Awesome list of the data and AI/ML related projects with direct Life Science Companies participation

Size: 33.2 KB - Last synced: about 19 hours ago - Pushed: 10 months ago - Stars: 28 - Forks: 4

Mariewelt/OpenChem

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

Language: Python - Size: 162 MB - Last synced: 11 days ago - Pushed: 6 months ago - Stars: 657 - Forks: 109

biocheming/watvina

implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking

Language: Jupyter Notebook - Size: 559 MB - Last synced: 23 days ago - Pushed: 24 days ago - Stars: 41 - Forks: 12

Thinklab-SJTU/awesome-molecular-docking

We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.

Size: 86.9 KB - Last synced: 12 days ago - Pushed: about 1 year ago - Stars: 85 - Forks: 5

futianfan/CORE

CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)

Language: Python - Size: 4.5 MB - Last synced: 26 days ago - Pushed: 10 months ago - Stars: 15 - Forks: 4

EdoardoGruppi/Deep_Understanding_of_AI_Based_Drug_Discovery

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.

Language: Python - Size: 8.31 MB - Last synced: 26 days ago - Pushed: over 2 years ago - Stars: 8 - Forks: 2

quantaosun/FEP-Minus

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.

Language: Jupyter Notebook - Size: 489 KB - Last synced: 16 days ago - Pushed: 10 months ago - Stars: 17 - Forks: 1

theochem/B3clf

Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.

Language: Python - Size: 218 MB - Last synced: 30 days ago - Pushed: about 1 month ago - Stars: 7 - Forks: 4

futianfan/DST

(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)

Language: Python - Size: 194 KB - Last synced: 26 days ago - Pushed: 10 months ago - Stars: 26 - Forks: 6

wehs7661/ensemble_md

A python package for performing GROMACS simulation ensembles

Language: Python - Size: 1.72 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 10 - Forks: 3

protwis/protwis

Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).

Language: Python - Size: 193 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 34 - Forks: 69

AspirinCode/papers-for-molecular-design-using-DL

List of molecular design using Generative AI and Deep Learning

Size: 3.95 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 502 - Forks: 74

kotori-y/Scopy

An integrated negative design python library for desirable HTS/VS database design

Language: Python - Size: 8.77 MB - Last synced: 8 days ago - Pushed: over 1 year ago - Stars: 42 - Forks: 13

AngelRuizMoreno/ConcensusPharmacophore

Consensus pharmacophore for Drug Design

Language: Jupyter Notebook - Size: 4.27 MB - Last synced: 8 days ago - Pushed: 9 months ago - Stars: 5 - Forks: 2

futianfan/clinical-trial-outcome-prediction

benchmark dataset and Deep learning method (Hierarchical Interaction Network, HINT) for clinical trial approval probability prediction, published in Cell Patterns 2022.

Language: Python - Size: 102 MB - Last synced: 26 days ago - Pushed: 10 months ago - Stars: 84 - Forks: 21

EdoardoGruppi/Drug_Design_Models

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".

Language: Jupyter Notebook - Size: 159 MB - Last synced: 25 days ago - Pushed: almost 2 years ago - Stars: 16 - Forks: 6

OnahPmi/HIV-1-LogRex

HIV1-LogRex implements the logistic regression model for HIV-1 protease octapeptide cleavage site prediction and varied algorithms for octapeptide descriptors (amino acid binary profile (AABP), physicochemical properties and bond composition) calculations for various machine/deep learning applications in bioinformatics.

Language: Python - Size: 3.19 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 0 - Forks: 0

lucidrains/neural-plexer-pytorch

Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, in Pytorch

Language: Python - Size: 3.91 KB - Last synced: 16 days ago - Pushed: 6 months ago - Stars: 48 - Forks: 2

gautammalik-git/AutoDockPipeline

Your one-stop solution for protein-ligand docking. This pipeline simplifies molecular docking, helping researchers study protein-ligand interactions efficiently. It offers clear instructions and customizable options for easy virtual screening. Simplify drug discovery, explore confidently!

Language: Python - Size: 58.6 KB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 3 - Forks: 0

AngelRuizMoreno/Jupyter_Dock

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.

Language: Jupyter Notebook - Size: 30.8 MB - Last synced: about 2 months ago - Pushed: 7 months ago - Stars: 240 - Forks: 58

igashov/RetroBridge

RetroBridge: Markov Bridge Model for Retrosynthesis Planning

Language: Python - Size: 4.09 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 11 - Forks: 0

guanjq/targetdiff

The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)

Language: Python - Size: 10.5 MB - Last synced: 2 months ago - Pushed: 4 months ago - Stars: 163 - Forks: 26

chao1224/ProteinDT

Language: Python - Size: 19.3 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 14 - Forks: 0

SENSAAS/sensaas-py

Shape-based alignment of molecules using 3D point-based representation

Language: Python - Size: 2.9 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 1 - Forks: 0

futianfan/reinforced-genetic-algorithm

Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm

Language: Python - Size: 16.2 MB - Last synced: 26 days ago - Pushed: 10 months ago - Stars: 57 - Forks: 12

MolecularAI/MMP_project 📦

Code for paper

Language: Jupyter Notebook - Size: 9.67 MB - Last synced: 12 days ago - Pushed: about 1 year ago - Stars: 5 - Forks: 1

AstraZeneca/awesome-drug-pair-scoring

Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)

Size: 1.47 MB - Last synced: about 1 month ago - Pushed: almost 2 years ago - Stars: 86 - Forks: 14

drug-design/course

drugdesign.org source of truth

Size: 2.1 MB - Last synced: 3 months ago - Pushed: 3 months ago - Stars: 11 - Forks: 3

rinikerlab/reeds

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.

Language: Python - Size: 77.6 MB - Last synced: 3 months ago - Pushed: 3 months ago - Stars: 24 - Forks: 6

cch1999/posecheck

Pose checks for 3D Structure-based Drug Design methods

Language: Python - Size: 35.4 MB - Last synced: 3 months ago - Pushed: 3 months ago - Stars: 46 - Forks: 3

lucidrains/decomp-opt-pytorch

Implementation of DecompOpt - Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization - ICLR 2024

Language: Python - Size: 579 KB - Last synced: 3 months ago - Pushed: 3 months ago - Stars: 28 - Forks: 0

Networks-Learning/nevae

Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019

Language: Python - Size: 3.8 MB - Last synced: about 1 month ago - Pushed: over 4 years ago - Stars: 54 - Forks: 14

RyanZR/labodock

LABODOCK: A Colab-Based Molecular Docking Tools

Language: Jupyter Notebook - Size: 4.99 MB - Last synced: 4 months ago - Pushed: 4 months ago - Stars: 23 - Forks: 8

tuplexyz/PD-1_Fab_Diffusion

PD-1 Targeted Antibody Discovery Using AI Protein Diffusion

Language: Shell - Size: 1.2 GB - Last synced: 4 months ago - Pushed: 4 months ago - Stars: 0 - Forks: 0

AspirinCode/GENiPPI

Interface-aware molecular generative framework for protein-protein interaction modulators

Language: Jupyter Notebook - Size: 10.5 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 8 - Forks: 3

TanushGoel/PharmaceuticAI

An iterative process that uses two machine learning models to generate the best inhibitors for a target protein to help reduce the time and cost of the drug discovery process

Language: Jupyter Notebook - Size: 8.94 MB - Last synced: 3 months ago - Pushed: 3 months ago - Stars: 6 - Forks: 2

GRONINGEN-MICROBIOME-CENTRE/MicrobeRX

MicrobeRX

Language: Python - Size: 152 MB - Last synced: 15 days ago - Pushed: 4 months ago - Stars: 7 - Forks: 0

UAMCAntwerpen/2040FBDBIC

This repository contains all the course materials that are used in the "Chemo-informatics and computational drug design" course teaches at the University of Antwerp (Belgium)

Language: Jupyter Notebook - Size: 152 MB - Last synced: 5 months ago - Pushed: 5 months ago - Stars: 4 - Forks: 2

briandasantini/cPEPmatch

Tool to design cyclic peptides that mimic proteins and target their binding partners.

Language: Jupyter Notebook - Size: 259 MB - Last synced: 6 months ago - Pushed: 6 months ago - Stars: 0 - Forks: 0

Dunni3/keypoint-diffusion

A diffusion model for structure-based drug design with faster inference from learned representations of protein structure.

Language: Python - Size: 284 MB - Last synced: 6 months ago - Pushed: 6 months ago - Stars: 2 - Forks: 1

RohanV01/Molecule_format_converter

This jupyter notebook let's you convert sdf to pdb or SMILES to pdbqt file formats for a batch of compounds to perform cheminformatics and drug discovery projects

Language: Jupyter Notebook - Size: 4.88 KB - Last synced: 6 months ago - Pushed: 6 months ago - Stars: 1 - Forks: 0

arneschneuing/DiffSBDD

A Euclidean diffusion model for structure-based drug design.

Language: Python - Size: 105 MB - Last synced: 6 months ago - Pushed: 8 months ago - Stars: 241 - Forks: 53

suneelbvs/rdkit_tutorials

rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)

Language: Jupyter Notebook - Size: 1.4 MB - Last synced: 7 months ago - Pushed: about 1 year ago - Stars: 22 - Forks: 5

RackS103/Batch-HTVS

A Bash script to submit batch jobs to ORCA, OpenBabel, MGLTools, and Autodock Vina. Automatically checks for syntax errors in ORCA input files, and can also identify ORCA runtime crashes. Organizes log files into individual directories, and creates an easy to read results summary text file. Created by Rac Mukkamala

Language: Python - Size: 28.3 KB - Last synced: 7 months ago - Pushed: about 3 years ago - Stars: 0 - Forks: 0

nrohani/ISCMF

ISCMF: Integrated Similarity-Constrained Matrix Factorization for Drug-Drug Interaction Prediction

Language: Python - Size: 4.35 MB - Last synced: 7 months ago - Pushed: about 3 years ago - Stars: 6 - Forks: 6

BALL-Project/ball

The Biochemical Algorithms Library

Language: C++ - Size: 152 MB - Last synced: 7 months ago - Pushed: almost 2 years ago - Stars: 69 - Forks: 31

uibcdf/PyPharmer

Python API for Pharmer

Language: HTML - Size: 34.6 MB - Last synced: about 1 month ago - Pushed: almost 5 years ago - Stars: 9 - Forks: 6

SENSAAS/sensaas

Shape-based alignment of molecules using 3D point-based representation

Language: Python - Size: 17.2 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 16 - Forks: 5

RohanV01/Statistics-for-Drug-Discovery

This repository aims to demystify statistical concepts within the context of drug discovery with ML. It provides clear explanations and practical examples tailored to researchers and professionals in the field. From descriptive statistics to inferential methods, this resource will empower you to make data-driven decisions in drug development.

Language: Jupyter Notebook - Size: 9.77 KB - Last synced: 8 months ago - Pushed: 8 months ago - Stars: 1 - Forks: 0

ale94mleon/TOFF

TOFF (Topologies from OpenFF) is a python package to get topologies from the OpenFF initiative

Language: Jupyter Notebook - Size: 2.37 MB - Last synced: 11 days ago - Pushed: about 1 month ago - Stars: 0 - Forks: 0

Jon-Ting/molecular-modelling-of-reversible-covalent-inhibition-of-brutons-tyrosine-kinase-by-cyanoacrylamides

:zap: A repository containing research outputs from my computational chemistry Honours project.

Language: Python - Size: 107 MB - Last synced: 8 months ago - Pushed: 8 months ago - Stars: 0 - Forks: 0

r4dbot/Biomolecular-simulation

Compilations of hands-on project Biomolecular simulations

Language: Python - Size: 139 MB - Last synced: 7 months ago - Pushed: about 3 years ago - Stars: 3 - Forks: 0

CSBG-LSU/BionoiNet

Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.

Language: Python - Size: 200 MB - Last synced: 7 months ago - Pushed: almost 3 years ago - Stars: 18 - Forks: 13

filipsPL/CADD-PW

Computer Aided Drug Design / Komputerowe Wsparcie Projektowania Leków

Language: Python - Size: 58.1 MB - Last synced: 5 months ago - Pushed: 5 months ago - Stars: 11 - Forks: 1

jostorge/diffusion-hopping

DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping

Language: Python - Size: 218 MB - Last synced: 9 months ago - Pushed: 10 months ago - Stars: 3 - Forks: 0

RyanZR/LaBOX

LaBOX: A Grid Box Calculation Tool for Molecular Docking

Language: Python - Size: 11.7 KB - Last synced: 9 months ago - Pushed: 9 months ago - Stars: 2 - Forks: 0

futianfan/energy_model4antibody_design

Energy-based Model for Antibody Design

Language: Python - Size: 2.29 MB - Last synced: 10 months ago - Pushed: 10 months ago - Stars: 9 - Forks: 0

Raman1121/OUR-2018

This repository contains the files created and used for the Opportunities for Undergraduate Research Program, 2018.

Language: Jupyter Notebook - Size: 8.29 MB - Last synced: 10 months ago - Pushed: about 5 years ago - Stars: 0 - Forks: 0

gmum/mldd23

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.

Language: HTML - Size: 9.8 MB - Last synced: 9 months ago - Pushed: 12 months ago - Stars: 10 - Forks: 9

PaulsGitHubs/Electrophysiology-Chemical-Drug-Signal-Identification

Electrophysiology Chemical Drug Signal Identification, Fentanyl data...

Language: Python - Size: 188 MB - Last synced: 5 months ago - Pushed: 12 months ago - Stars: 2 - Forks: 0

frequencykg/BBB_calculator

Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b01220)

Language: Python - Size: 157 KB - Last synced: about 2 months ago - Pushed: over 3 years ago - Stars: 11 - Forks: 5

yjcyxky/antibody-dl

A Collection of Platform, Tools, and Resources for Antibody Engineering

Language: Python - Size: 11.7 KB - Last synced: 11 months ago - Pushed: 11 months ago - Stars: 1 - Forks: 0

alejogiley/ChemGraphs

Predicting the inhibitory response of drugs using Graph Convolutional Networks trained on censored data.

Language: Jupyter Notebook - Size: 35.8 MB - Last synced: 11 months ago - Pushed: about 1 year ago - Stars: 2 - Forks: 0

michabirklbauer/PIAWeb

PIAWeb - a graphical web interface for PIA

Language: Python - Size: 59.6 KB - Last synced: 12 months ago - Pushed: over 1 year ago - Stars: 3 - Forks: 0

riquri/LoCoMock

LogP-corrected Membrane Docking for Ligand-Protein Complexes

Language: Jupyter Notebook - Size: 7.15 MB - Last synced: about 1 year ago - Pushed: about 1 year ago - Stars: 2 - Forks: 1

lucaspalmeira/bioinfo

Guia de programas e ferramentas de bioinformática e química computacional

Size: 16.6 KB - Last synced: 12 months ago - Pushed: about 2 years ago - Stars: 2 - Forks: 0

joofio/py4chemoinformatics Fork of Mishima-syk/py4chemoinformatics

Python for chemoinformatics

Language: Jupyter Notebook - Size: 24.3 MB - Last synced: about 1 year ago - Pushed: over 3 years ago - Stars: 88 - Forks: 26

a-fsh-r/Sharif-Computational-Drug-Design

Computational Drug Design Fall 2022, 1401-1 - CE40571.2

Language: Jupyter Notebook - Size: 212 KB - Last synced: about 1 year ago - Pushed: about 1 year ago - Stars: 0 - Forks: 0

uibcdf/Academia

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.

Language: Jupyter Notebook - Size: 41 MB - Last synced: about 1 month ago - Pushed: over 2 years ago - Stars: 6 - Forks: 8

gkxiao/BBB-score

A script using RDKit to reproduce the BBB score reported by Gupta.

Language: HTML - Size: 121 KB - Last synced: 12 months ago - Pushed: almost 3 years ago - Stars: 6 - Forks: 8

navanchauhan/Curie-Web 📦

Language: CSS - Size: 210 MB - Last synced: about 1 year ago - Pushed: almost 3 years ago - Stars: 1 - Forks: 1

longyuxi/algebraic-topology-biomolecules

Studying biomolecules with persistence homology

Language: Python - Size: 11.6 MB - Last synced: 11 months ago - Pushed: 11 months ago - Stars: 0 - Forks: 0

ale94mleon/Palmiche

Group of scripts to automate pipelines during my PhD in Computational Biophysics

Language: Python - Size: 1.31 MB - Last synced: 18 days ago - Pushed: about 2 months ago - Stars: 0 - Forks: 0

poloarol/small-molecules

Implementation of generative models for the design of small molecules

Language: Jupyter Notebook - Size: 20.4 MB - Last synced: 12 months ago - Pushed: over 1 year ago - Stars: 0 - Forks: 0

michabirklbauer/protein_docking 📦

Automatic identification of important interactions and interaction-frequency-based scoring in protein-ligand complexes

Language: Jupyter Notebook - Size: 772 MB - Last synced: 12 months ago - Pushed: over 2 years ago - Stars: 1 - Forks: 0

mathcom/MTMR

MTMR: Molecule-to-Molecule Translation using Metric Learning and Reinforcement Learning (under review)

Language: Jupyter Notebook - Size: 505 MB - Last synced: about 1 year ago - Pushed: almost 2 years ago - Stars: 2 - Forks: 1

ssiddhantsharma/deep-purpose-tutorial

Repository for the HackBio'2021 Internship for Team Drug-Development-A

Language: Jupyter Notebook - Size: 10.5 MB - Last synced: about 1 year ago - Pushed: over 2 years ago - Stars: 8 - Forks: 13

riquri/post-string

Language: Jupyter Notebook - Size: 6.8 MB - Last synced: about 1 year ago - Pushed: over 2 years ago - Stars: 3 - Forks: 0

plissonf/Bioavailable-Peptides

Mining the features that contribute to oral bioavailability in peptide middle space - sub-project from Postdoctoral position at the University of Queensland (Australia)

Language: R - Size: 20.5 KB - Last synced: about 1 year ago - Pushed: about 8 years ago - Stars: 3 - Forks: 0

niaid/Introduction-to-Structural-Biology

RML Introduction to Structural Biology

Size: 3.91 KB - Last synced: about 1 year ago - Pushed: over 4 years ago - Stars: 1 - Forks: 1

anonyanony0/PLDock

Neural Protein Ligand Docking: Dataset and Evaluation

Language: Python - Size: 42.3 MB - Last synced: about 1 year ago - Pushed: over 1 year ago - Stars: 3 - Forks: 2

nbehrnd/Lilly-Medchem-Rules Fork of IanAWatson/Lilly-Medchem-Rules

Implementation of Lilly Medchem Rules - J. Med. Chem. 2012, 55, 9763-9772

Language: C++ - Size: 5.72 MB - Last synced: about 1 year ago - Pushed: over 1 year ago - Stars: 0 - Forks: 1