dzvng's Stars
redianmarku/instagram-follower-scraper
A python script that can automatically scrape other people followers on instagram and save them in a txt file.
coleygroup/molpal
active learning for accelerated high-throughput virtual screening
stripe-archive/web-elements-sepa-debit-payment
Collect SEPA Debit mandates and payments.
stripe-samples/checkout-single-subscription
Learn how to combine Checkout and Billing for fast subscription pages
Electrostatics/pdb2pqr
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
Electrostatics/apbs
Software for biomolecular electrostatics and solvation calculations
MatthewMasters/EDM-Dock
forlilab/Ringtail
Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
f/awesome-chatgpt-prompts
This repo includes ChatGPT prompt curation to use ChatGPT better.
lencx/ChatGPT
🔮 ChatGPT Desktop Application (Mac, Windows and Linux)
wjm41/fresco
molinfo-vienna/apo2ph4
A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
insitro/insitro-research
Insitro's repository for public research code and data
totient-bio/deldenoiser
Remove effects of truncated side-products from read count data of a DNA-encoded library.
gcorso/DiffDock
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
hargrove-lab/QSAR
The diversity of RNA structural elements and their documented role in human diseases make RNA an attractive therapeutic target. However, progress in drug discovery and development has been hindered by challenges in the determination of high-resolution RNA structures and a limited understanding of the parameters that drive RNA recognition by small molecules, including a lack of validated quantitative structure-activity relationships (QSAR). Herein, we developed QSAR models that quantitatively predict both thermodynamic and kinetic-based binding parameters of small molecules and the HIV-1 TAR model system. Small molecules bearing diverse scaffolds was screened against the HIV-1 TAR using surface plasmon resonance. Then multiple linear regression (MLR) combined with feature selection was performed to afford robust models that allowed direct interpretation of properties critical for both binding strength and kinetic rate constants. These models were externally validated with new molecules and their accurate performance confirmed via comparison to ensemble tree methods.
volkamerlab/teachopencadd
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
openmm/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
openmm/openmmforcefields
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
Vfold-RNA/RLDOCK
DasLab/FARFAR2-SARS-CoV-2
Models of SARS-CoV-2 genomic elements generated by FARFAR2
QVina/qvina
Accurately speed up AutoDock Vina
HannesStark/EquiBind
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
sawsimeon/PDL1_Generic
sawsimeon/MLSF-PDL1
coleygroup/del_qsar
cosconatilab/PyRMD
AI-powered Virtual Screening
gnina/gnina
A deep learning framework for molecular docking
jcheminform/liggrep
taiawu/dsfworld_package