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Newsletters
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Issue Trackers
Conscience Issue Tracker – August 2024
Conscience Issue Tracker – July 8 2024
Conscience Issue Tracker – June 21 2024
Conscience Issue Tracker – June 5 2024
Policy Briefs
WHO Includes Policy, Regulatory Reform as Priority for Combating Antimicrobial Resistance – August 2024
Climate Change, Dengue Fever, and Vaccine Shortages – July 2024
FTC Challenges Improper Patent Listings – June 2024
European Parliament Proposes Reforms to Legislation Around Pharmaceutical Data Exclusivity – May 2024
Posters and Slides from Our Events
Recordings from Events
Developing Medicines through Open Science – Information Session
Articles, Software and Data from our Network
Articles, preprints, and abstracts from CACHE Challenge Participants
In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations
In silico fragment-based discovery of CIB1-directed anti-tumor agents by FRASE-bot
High-throughput binding free energy simulations: Applications in drug discovery
Protein Structure-Based Organic Chemistry-Driven Ligand Design from Ultralarge Chemical Spaces
Integration of Deep Docking into Virtual Screening Workflow. The CACHE-1 Study Case
Computational Approaches in Drug Design (thesis)
CACHE Challenge #1: targeting the WDR domain of LRRK2, a Parkinson’s Disease associated protein (CACHE #1 Summary Paper)
Software developed by CACHE participants
CACHE Challenge 1 – LRRK2 WDR Domain
Koes Lab – University of Pittsburgh
Gorgulla Lab – Harvard University & St. Jude Children’s Research Hospital
- VirtualFlow (github and webpage) – Discovering novel drug candidates by virtually screening chemical space on scales not possible before.
Isayev Lab – Carnegie Mellon University
- OpenChem (github and paper) – PyTorch-based deep learning toolkit for computational chemistry and drug design
Kireev Lab – University of Missouri
- FRASE-bot-RDKit (github and paper) – a collection of cheminformatics protocols designed for data processing on FRASE screening, developed in Python with RDKit.
