AI-enhanced computational chemistry

Code and datasets from the manuscript "Matched Pairs Demonstrate Robustness Against Inter-Assay Variability".

Bayesian Optimization and Design of Experiments

Distribution package for BaNDyT: Bayesian Network Analysis of Dynamic Trajectories

Repository with code to generate Shapley based explanations for ADME property predictions.

User friendly and accurate binder design pipeline

BioPhi is an open-source antibody design platform. It features methods for automated antibody humanization (Sapiens), humanness evaluation (OASis) and an interface for computer-assisted antibody se…

[ICLR2025] Official Implementation of IgGM: A Generative Model for Functional Antibody and Nanobody Design

Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)

SO3krates and Universal Pairwise Force Field for Molecular Simulation

FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer

De novo drug design with deep interactome learning

LACAN filter: Leveraging adjacent co-ocurrence of atomic neighborhoods for molecular filtering

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

MolDockLab is a data-driven workflow developed to identify the best balanced consensus Structure-Based Virtual Screening (SBVS) workflow for a target of interest.

13th RDKit UGM. 11-13 September in Zurich, Switzerland

DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict property differences between two molecules.

Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.

Doubt your data, find bad labels.

An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on the results from a virtual screening campaign of the Enamine REAL space to identify hits. Use the link below to l…

repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model

rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It is designed for High Throughput Virtual Screening (HTVS) ca…

Pharmacokinetic property prediction with QSAR modeling

Combinatorial antibiotic generation

A foundational package for molecular predictive modelling