Learning Path: Cyclic Peptide Modeling

A structured overview of tools and workflows for cyclic peptides in drug discovery.

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Screening ultra-large libraries with Generative Glide

Screen billion-sized libraries in 24 hours with a generative ML approach.

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Enzyme Engineering with BioLuminate

Investigate the effect of mutations in an alkene reductase from the OYE family on enzyme stability and ligand binding.

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Learning Path: Oligonucleotide Modeling

A structured overview of tools and workflows for nucleic acids in drug discovery.

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Small Molecule – Oligonucleotide Docking with Glide

Generate receptor grid, dock co-crystal and congeneric ligands, and analyze the results.

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Glide

Easy-to-use, reliable ligand-receptor docking.

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Learning Path: Virtual Screening

A structured overview of how to construct a virtual screening pipeline.

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Refining crystallographic protein-ligand structures using GlideXtal and Phenix/OPLS

Re-dock and refine ligand pose in a crystal structure with GlideXtal.

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Structure-Based Virtual Screening using Glide

Prepare receptor grids for docking, dock molecules and examine the docked poses.

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Ligand Binding Pose Generation for FEP+

Generate starting poses for FEP simulations for a series of BACE1 inhibitors using core constrained docking.

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Glide WS: Methodology and Initial Assessment ofPerformance for Docking Accuracy and Virtual Screening

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Glide WS: Methodology and Initial Assessment of Performance for Docking Accuracy and Virtual Screening

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Discovery of highly potent noncovalent inhibitors of SARS-CoV-2 main protease through computer-aided drug design

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Optimizing drug design by merging generative AI with a physics-based active learning framework

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Enabling in-silico Hit Discovery Workflows Targeting RNA with Small Molecules

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Drugit: crowd-sourcing molecular design of non-peptidic VHL binders

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Taste-Guided Isolation of Bitter Compounds from the Mushroom Amaropostia stiptica Activates a Subset of Human Bitter Taste Receptors

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Gaining molecular insights towards inhibition of foodborne fungi Aspergillus fumigatus by a food colourant violacein via computational approach

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Steviol rebaudiosides bind to four different sites of the human sweet taste receptor (T1R2/T1R3) complex explaining confusing experiments

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FEP augmentation as a means to solve data paucity problems for machine learning in chemical biology

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