Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
Official repository for the Deep Docking protocol
Official repository for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
pythonic interface to virtual screening software
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
Open-source protein-based pharmacophore modeling software
HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
V2DB (Virtual 2D Materials Database): the code for generating and predicting the novel 2D materials by virtual screening.
screenlamp is a Python toolkit for hypothesis-driven virtual screening
Open source code for DyScore
Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.
Ligand-based Virtual Screening using Deep Learning
Generate customized voxel representations of protein-ligand complexes using GPU.
Production-ready scientific workflows for the Horus Runtime: molecular dynamics, virtual screening, docking, LLM training and more. HPC pipelines that actually run at scale.
A toolkit for predicting the binding mode of small molecules interacting with proteins based on interfacial rigidification, as assessed by graph theoretic constraint counting on the covalent and noncovalent bond network. Raschka et al. (2016) Proteins: Structure, Function, and Bioinformatics
The official repository for the CBM paper "Deep Reinforcement Learning Enables Better Bias Control in Benchmark for Virtual Screening".
Reaction-informed Fusion of Fragments (RiFF
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!
Here I provide some code that enables users to calculate CNS MPO score for their molecules, based on the SMILES and known pKa values.
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