Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
☆76Mar 27, 2025Updated last year
Alternatives and similar repositories for PCMol
Users that are interested in PCMol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- ☆59May 9, 2025Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆37Apr 14, 2026Updated last month
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆50Jan 28, 2026Updated 3 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆235Apr 21, 2026Updated last month
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆20Feb 1, 2023Updated 3 years ago
- DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.☆55Jul 22, 2025Updated 10 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆33May 22, 2025Updated last year
- An Interface-Predicting Language Model for Designing Peptide-Guided Protein Degraders☆16Sep 10, 2024Updated last year
- Molecular dynamics without molecules: searching the conformational space of proteins with generative neural networks☆11Jun 13, 2022Updated 3 years ago
- ☆13Oct 9, 2024Updated last year
- Protein-ligand structure prediction☆240Jul 31, 2025Updated 9 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆96Jul 15, 2025Updated 10 months ago
- Cloud-based Drug Binding Structure Prediction☆47Feb 9, 2026Updated 3 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 10 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆58May 1, 2026Updated 3 weeks ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆140Jan 13, 2026Updated 4 months ago
- Plugin for folding sequences directly in PyMOL☆118Aug 4, 2025Updated 9 months ago
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆159May 14, 2025Updated last year
- ☆13Jul 11, 2023Updated 2 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- MolModa provides a secure, accessible environment where users can perform molecular docking entirely in their web browsers.☆20Updated this week
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- 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.
- Transfer learning for Mutation Effect Prediction☆17Feb 13, 2024Updated 2 years ago
- Weighted Ensemble Data Analysis and Plotting☆27Dec 11, 2025Updated 5 months ago
- Uni-Dock: a GPU-accelerated molecular docking program☆295May 7, 2026Updated 2 weeks ago
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆28Apr 25, 2025Updated last year
- A heterogeneous OpenCL implementation of AutoDock Vina☆89Oct 27, 2023Updated 2 years ago
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 2 years ago
- Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)☆226Mar 24, 2026Updated last month
- ☆65Mar 14, 2023Updated 3 years ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆174Feb 6, 2026Updated 3 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆59Feb 17, 2026Updated 3 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆93Mar 31, 2026Updated last month
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 9 months ago
- Plausibility checks for generated molecule poses.☆375Mar 7, 2026Updated 2 months ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- ☆12Jul 31, 2020Updated 5 years ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆132Apr 9, 2026Updated last month