EBjerrum / pdchemchainLinks
Rapid construction of chemical pipelines in interactive notebooks and cli usage
☆12Updated 8 months ago
Alternatives and similar repositories for pdchemchain
Users that are interested in pdchemchain are comparing it to the libraries listed below
Sorting:
- AI-augmented R-group exploration in medicinal chemistry☆16Updated 8 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated this week
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 4 months ago
- ☆11Updated 6 months ago
- ☆16Updated 11 months ago
- ☆12Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 2 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated 2 months ago
- ☆12Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆12Updated 4 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆17Updated last week
- A tutorials suite for BioSimSpace.☆25Updated last month
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated last week
- ☆21Updated 3 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆16Updated 8 months ago
- ☆34Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆21Updated 2 years ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆15Updated 11 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- ☆11Updated 10 months ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 6 months ago
- ☆25Updated last year
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- Computation of the drug-target relative residence times from RAMD simulations☆16Updated 9 months ago
- A Python tool for creating and downsampling chemical pointclouds.☆11Updated last month
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago