SallyS.
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Benjamin P. Brown
@brownbp1
alanlpf
@freeenergylab
Patrick Bryant
@patrickbryant1
Wanling Song
@wlsong
Zhuoran Qiao
@zrqiao
Top Repositories
A repository for supplementary materials related to paper CHEESE: 3D Shape and Electrostatic Virtual Screening in a Vector Space
Python package built on OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
Implementation of Shape and Electrostatic similarity metric in deepFMPO.
Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
[NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening
View chemicals as graphs and perform operations on graphs for predictive chemistry
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
In this work, we firstly trained a big dataset including different cell assays but they represent similar task and diverse molecules. Then we transferred the knowledge from the big dataset into our specific-task and high-fidelity dataset. Additionally, we constructed models with physiological parameters not just chemical information.
Interface for AutoDock, molecule parameterization
Making Protein folding accessible to all!
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