Popular repositories Loading
-
Molecular-Similarity-and-Docking
Molecular-Similarity-and-Docking PublicData sets employed in the work titled: Assessing the Performance of Mixed Strategies to Combine Lipophilic Molecular Similarity and Docking in Virtual Screening.
-
predictive-model-coloring
predictive-model-coloring PublicPython scripts and Jupyter Notebook to visualize molecular predictions using atom/fragment coloring
Python 1
-
Screening_sEH_inhibitors
Screening_sEH_inhibitors PublicData sets employed in the work titled: Screening and biological evaluation of soluble epoxide hydrolase (sEH) inhibitors: Assessing the role of hydrophobicity in the pharmacophore-guided search of …
-
Query-models-to-3DLBVS
Query-models-to-3DLBVS PublicData set (DUDE+ Diverse) and scripts from the article: On the relevance of query definition in the performance of 3D ligand-based virtual screening
Python 1
-
-
Virtual-Screening-on-Ultra-Large-Chemical-Spaces
Virtual-Screening-on-Ultra-Large-Chemical-Spaces PublicData sets employed in the work titled: Synthon-Based Strategies Exploiting Molecular Similarity and Protein-Ligand Interactions for Efficient Screening of Ultra-Large Chemical Libraries
Repositories
- Workshop-Computational-Tools-For-DD-2025 Public
Files used in the workshop Computational Tools for Drug Discovery 2025
Pharmacelera/Workshop-Computational-Tools-For-DD-2025’s past year of commit activity - Query-models-to-3DLBVS Public
Data set (DUDE+ Diverse) and scripts from the article: On the relevance of query definition in the performance of 3D ligand-based virtual screening
Pharmacelera/Query-models-to-3DLBVS’s past year of commit activity - Screening_sEH_inhibitors Public
Data sets employed in the work titled: Screening and biological evaluation of soluble epoxide hydrolase (sEH) inhibitors: Assessing the role of hydrophobicity in the pharmacophore-guided search of novel hits
Pharmacelera/Screening_sEH_inhibitors’s past year of commit activity - Virtual-Screening-on-Ultra-Large-Chemical-Spaces Public
Data sets employed in the work titled: Synthon-Based Strategies Exploiting Molecular Similarity and Protein-Ligand Interactions for Efficient Screening of Ultra-Large Chemical Libraries
Pharmacelera/Virtual-Screening-on-Ultra-Large-Chemical-Spaces’s past year of commit activity - Molecular-Similarity-and-Docking Public
Data sets employed in the work titled: Assessing the Performance of Mixed Strategies to Combine Lipophilic Molecular Similarity and Docking in Virtual Screening.
Pharmacelera/Molecular-Similarity-and-Docking’s past year of commit activity - predictive-model-coloring Public
Python scripts and Jupyter Notebook to visualize molecular predictions using atom/fragment coloring
Pharmacelera/predictive-model-coloring’s past year of commit activity
People
This organization has no public members. You must be a member to see who’s a part of this organization.
Top languages
Loading…
Most used topics
Loading…