DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity
☆48Mar 24, 2023Updated 3 years ago
Alternatives and similar repositories for DLSCORE
Users that are interested in DLSCORE are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆84Nov 12, 2020Updated 5 years ago
- ☆14Jul 16, 2020Updated 5 years ago
- a VMD plugin for binding affinity prediction using end-point free energy methods☆28Apr 23, 2016Updated 9 years ago
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 4 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- This is a machine-learning based protein-ligand scoring function.☆53Oct 16, 2020Updated 5 years ago
- Model to predict kinase-ligand pKi values.☆12Jul 6, 2023Updated 2 years ago
- a deep learning architecture for protein-ligand binding affinity prediction☆76Jan 21, 2024Updated 2 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Dec 30, 2018Updated 7 years ago
- DeltaVina scoring function☆42Apr 7, 2017Updated 8 years ago
- RF-Score-VS binary☆31Nov 18, 2018Updated 7 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Apr 7, 2023Updated 2 years ago
- ☆13Jul 11, 2023Updated 2 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Identifying peptide-receptor interactions using AlphaFold-Multimer☆28Sep 12, 2023Updated 2 years ago
- Statistical Analysis of Docking Results and Scoring functions☆21Feb 22, 2026Updated last month
- For MHC-I protein-peptide binding predictions: Deep Learning model with CNN and Snakemake workflow☆13Oct 22, 2018Updated 7 years ago
- 3D ligand-based pharmacophore modeling☆53Jan 12, 2026Updated 2 months ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Mar 20, 2023Updated 3 years ago
- A fork of Autodock Vina for DeltaVina scoring function☆10Nov 7, 2016Updated 9 years ago
- Learning protein representation for rigid-body docking☆22Nov 2, 2019Updated 6 years ago
- Protein-compound affinity prediction through unified RNN-CNN☆153Jul 19, 2024Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆13Sep 4, 2021Updated 4 years ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆12Oct 20, 2019Updated 6 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Dec 31, 2021Updated 4 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 5 years ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆38Aug 6, 2021Updated 4 years ago
- a tool for protein-ligand binding affinity prediction☆37Mar 12, 2023Updated 3 years ago
- generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.☆16Oct 19, 2019Updated 6 years ago
- Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.☆15May 5, 2018Updated 7 years ago
- Contrastive learning and pre-trained encoder (CLAPE) for protein-small molecules binding (SMB) sites prediction☆19Aug 22, 2024Updated last year
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- The code was developed for training diverse ML and DL models to predict PROTACs degradation. Data cleaning for two public datasets, PROTA…☆15Oct 31, 2023Updated 2 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆56Oct 31, 2025Updated 4 months ago
- ☆25Mar 11, 2022Updated 4 years ago
- Speed virtual screening by 50X☆98Mar 24, 2023Updated 3 years ago
- Massively multitask stacked model for predicting activity of thousands of biological assays☆34Aug 24, 2021Updated 4 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- gmx_corr converts the covariance matrix which is produced by GROMACS covar to cross correlation matrix and creates a heat map figure.☆11Oct 11, 2022Updated 3 years ago