Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
☆52Sep 27, 2026Updated last month
Alternatives and similar repositories for DiffPhore
Users that are interested in DiffPhore are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Multi-domain Distribution Learning for De Novo Drug Design☆171Jan 26, 2026Updated 9 months ago
- PhoreGen: Pharmacophore-Oriented 3D Molecular Generation towards Efficient Feature-Customized Drug Discovery https://www.nature.com/artic…☆42Jan 26, 2026Updated 9 months ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆21Oct 8, 2026Updated 3 weeks ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆41Sep 8, 2026Updated last month
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆97Mar 31, 2026Updated 6 months ago
- POLYGON VAE For de novo Polypharmacology☆42Mar 5, 2025Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆33May 22, 2025Updated last year
- Unified all-atom structure-conditioned molecule generation☆23Nov 21, 2025Updated 11 months ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆24Feb 20, 2025Updated last year
- TarPass, a benchmark for target-aware de novo molecular generation.☆16Sep 23, 2026Updated last month
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆42Sep 21, 2026Updated last month
- ☆26Jul 14, 2024Updated 2 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆68Jul 2, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆70Dec 16, 2024Updated last year
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆83Mar 27, 2025Updated last year
- ☆43Jul 8, 2023Updated 3 years ago
- ☆23Oct 2, 2024Updated 2 years ago
- ShEPhERD-2 code: Interaction Profiles as a Universal Language for Generative Molecular Design☆64Oct 23, 2026Updated last week
- ☆13Oct 5, 2026Updated 3 weeks ago
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆164May 14, 2025Updated last year
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆115Oct 31, 2024Updated last year
- ☆14Dec 29, 2022Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ML-guided visual inspection for molecular docking☆22Jun 3, 2025Updated last year
- PoseX: A Molecular Docking Benchmark☆88Mar 23, 2026Updated 7 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆44Jan 22, 2024Updated 2 years ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated last year
- ☆26Mar 11, 2022Updated 4 years ago
- Cyclic peptide binder design using a fragment docking and assembling strategy☆12May 20, 2025Updated last year
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆33Apr 25, 2025Updated last year
- ☆80Updated this week
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆25Oct 2, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Official Implementation of CompassDock☆21Feb 13, 2026Updated 8 months ago
- [JCIM 2026] Biasing Conformational Sampling in AlphaFold 3 and Boltz-2 via Pair Representation Scaling☆32Aug 20, 2026Updated 2 months ago
- Plugin for folding sequences directly in PyMOL☆29Aug 5, 2025Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆37Sep 1, 2026Updated last month
- Interface-aware molecular generative framework for protein-protein interaction modulators☆21Dec 22, 2024Updated last year
- galaxydock_dl for public☆11Dec 22, 2024Updated last year
- Official Code Repo for LinkLlama☆15Oct 12, 2026Updated 2 weeks ago