Are you struggling to model your ligand into x-ray crystallography or cryo-EM density? Trying to dock a novel ligand into a well-studied target but just cannot get the pharmacophore position correct? Running a virtual screening and want to optimize your hit rate? (1/4)

Congratulations to Dr. @Batuujin for successfully defending his thesis yesterday! We are so proud of you and your work in our lab and in @WardLab1 . We can only look forward to the amazing science you will continue to do! #otop #sour_zebrafish

Buried under a pile of docking data and not sure where to go next? Ringtail 2 will help you organize, filter, and visualize docking data via an easy-to-use command line tool, or integrated in your #python scripts using the brand new API! #autodockgpu #autodockvina

Our second years @AllisonBarkdull, @YutingZhan8328, and @Renhao4 received lab coats this weekend! #computationalscientists #whataretheygonnadowithlabcoats

congratulations to Ishan for winning second place for his talk at Scripps' Graduate Research Symposium #IshanFold

@bruciaf1 and @Manuco17 had fun representing our lab at the Computational Chemistry GRC in Portland, Maine! 🦞🧪🖥️

A new version of Ringtail v1.1, our VS analysis tool, is now available on GitHub (github.com/forlilab/Ringtail) and PyPi (pypi.org/project/ringtail/)! Thanks to the amazing work of Althea, this version is packed with a lot of new features and improvements...

Time for a pip-update and/or pull some code from GitHub! We have a new Vina release v.1.2.4 with a few bug fixes and improvements. Release notes and binaries to download are available here: github.com/ccsb-scripps/Auto…

WaterKit does a remarkable job at identifying hydration sites that correspond to known ligand features, including the five-membered water cluster in the streptavidin−biotin complex. A first step toward bring high-quality solvation models to ligand docking

The superb work of @je_eberhardt is finally out! @JCIM_JCTC Check out WaterKit, a GIST-based method written in Python for calculating thermodynamic properties of waters on protein surfaces with results comparable to MD simulations pubs.acs.org/doi/10.1021/acs…

You know Python, RDKit, and want to work in an exciting multidisciplinary environment? We're looking for programmers to design our next-gen molecular modeling tools. Apply here! Research Programmer III recruiting2.ultipro.com/SCR1… Research Programmer IV recruiting2.ultipro.com/SCR1…