The latest Schrödinger Software Release 2022-1 brings support for Apple M1 machines in addition to a range of updates and new features.

Hit Identification & Virtual Screening

Pharmacophore Modeling

New alignmulticores.py script to align 3D ligands to a reference ligand with multiple disconnected cores [2022-1] Ligand Docking

Return SMARTS of the core used when running core constraint docking with MCS [2022-1] Input file that generated a Glide grid is saved in the grid archive to improve ease of making changes [2022-1]

Target Validation & Structure Enablement

Protein Preparation

Sped-up hydrogen atom assignment to be o(n) by system size [2022-1] Protein X-Ray Refinement

PHENIX/OPLS supports PHENIX 1.20 [2022-1] Multiple Sequence Viewer/Editor

Automatically save MSV projects [2022-1] Rapid selection of a subset of sequences based on user-defined percent identity or similarity relative to a reference sequence [2022-1] Improved ability to save one or more sequences by ‘right clicking’ to export [2022-1] Protein Homology Modeling

Selectively download only the PDB BLAST subset of the NR BLAST database for local homology modeling [2022-1] New Workflow Action Menu prompts for homology modeling enables single click access to structure quality assessment, reliability reports, additional loop refinement, and sidechain refinement and localized minimization [2022-1]

Platform Environment

Maestro Graphical Interface

Apple M1 Support [2022-1] New 2D Sketcher (beta) [2022-1] New Workflow Action Menus [2022-1] Antibody Modeling Homology Modeling [2022-1] Force Field

Improved accuracy of histidine parameters, particularly in FEP+ prediction of histidine pka’s [2022-1] Improved geometries for B-N bond containing compounds [2022-1] Up to 10x faster execution of FFBuilder when parameterizing hundreds of ligands through greater job distribution [2022-1] Workflows & Pipelining [KNIME Extensions]

New 2D Sketcher node [2022-1] Run from LiveDesign [2022-1]: Export to LiveDesign node can export all the structures so model results can be stored in new LiveReport(s) Model output columns can contain files (eg with pdf) Store an executed workflow in a LiveReport column

Medicinal Chemistry Design

Ligand Designer

Ability to specify a max number of enumerated compounds [2022-1] Added access to “Vendor ID” details in the Project Table for purchasable compounds [2022-1]

Lead Optimization

FEP+

FEP+ Correlation Plot [2022-1]: Display best fit line and equation of the line Modified reporting to show confidence intervals instead of standard deviations Web services [2022-1]: Improved performance when viewing map status Solubility FEP (Beta)

Access to trajectory, representative structures, FEP classifiers in the analysis tab [2022-1] Web Services will return fmp/fmpdb files instead of mae/csv for analysis [2022-1] AutoQSAR

DeepChemAutoQSAR now supports Windows and Mac platforms [2022-1] FPsim-GPU

New vendor column in similarity results [2022-1]