[AAAI 2024] Binding-Adaptive Diffusion Models for Structure-Based Drug Design
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Mar 31, 2024 - Python
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LigandForge is a modular ligand preparation and virtual screening pipeline for drug discovery that integrates ADMET filtering, 3D conformer generation, Meeko-based ligand preparation, and AutoDock Vina docking—with full provenance tracking, checkpointing, and clean restarts.
python workflow automation bioinformatics pipeline cheminformatics computational-chemistry drug-discovery rdkit openbabel reproducibility virtual-screening molecular-modeling molecular-docking autodock-vina meeko admet sbdd structure-based-drug-design ligand-preparation
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Jul 7, 2026 - Python
Benchmarking and repairing metal coordination failures in pocket-conditioned 3D generative models for structure-based drug design (SBDD).
pytorch computational-chemistry drug-discovery drug-design geometric-deep-learning diffusion-models sbdd equivariant-neural-networks structure-based-drug-design metalloproteins
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Aug 29, 2026 - Python
Flare GIST : hydration sites analysis and its application in structure-based design
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Aug 1, 2026 - Python
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.
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Mar 23, 2024 - Python
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