OpenPeerAI/DockingAtHOME

This model is a BERT-like sequence classifier for 221 human protein drug targets, fine-tuned from gbyuvd/chemselfies-base-bertmlm on a dataset derived ChemBL34 (Zdrazil et al. 2023). It predicts potential drug targets using chemical structures represented as SELFIES (Self-Referencing Embedded…

ChemFIE-BED is a sentence-transformers based on gbyuvd/chemselfies-base-bertmlm fine-tuned on around (for now) 2 million pairs of valid molecules' SELFIES (Krenn et al. 2020) taken from COCONUTDB (Sorokina et al. 2021) and ChemBL34 (Zdrazil et al. 2023).

Trained checkpoints of CausalBind.

DrugCLIP is a dual-encoder multimodal model (SchNet 3D Graph Neural Network + DistilBERT Text Encoder) mapped to a shared 128-dimensional latent space. It is designed to evaluate and retrieve novel 3D molecular structures by aligning them with natural language therapeutic intents and clinical…

Deep learning library for Chemistry based on Tensorflow