CHALLENGE #2 – COMPUTATIONAL METHODS

Here is a list of all computational methods used for hit identification in CACHE challenge #2. Click on the application ID for more details.

App ID
Method name
Commercial software
Free software
Frag2Hits

Glide by Schrödinger

FTMap server (https://ftmap.bu.edu/), RDKit

CReM

FTrees

CReM, Autodock Vina, Smina, gnina, DeepDock

DeepDocking, neural network atomistic force fields, molecular dynamics, thermodynamic integration, free energy methods, de novo generative models

Glide, ICM, OpenEye toolkit, AMBER

OpenChem, torchani, pytorch, Autodock-GPU

Sequential fragment-based/HTS docking hit identification

none

GROMACS, gnina, vina, qvina-w, VMD, Pymol, python

Dynamic 3D Pharmacophores

LigandScout (Inte:Ligand, Austria) GOLD - (The Cambridge Crystallographic Data Centre, UK) Szybki (OpenEye, NM, USA)

Desmond (deshaw research, NY, USA) OpenMM (https://openmm.org/)

Deep integration of physics and machine learning based methods for accurate molecule ranking

Autodock Vina, Autodock4, Ledock, rDock, PLANTS, OpenMM, internally developed machine learning models (omission of name for blind review)

High-throughput docking, with rescoring using structural waters and ligand conformational strain

Glide/Maestro/Drug Discovery suite (Schrödinger, Inc), SeeSAR (BioSolveIT), BIOVIA Pipeline Pilot.

N/A

Ligand Design - Massive Library Screening

MatchMaker

Python-based ML stack (PyTorch, scikit-learn); BioPython computational biology toolkit; RD-Kit computational chemistry toolkit; Various structural biology tools for structural analysis and visualization, including P2Rank, NGL viewer, Autodock Vina.

MIF-based Virtual Screening

GRID, FLAP, BioGPS, VolSurf+

ProCare

OpenEye Scientific Software (Santa Fe, NM 87508, U.S.A. https://www.eyesopen.com), Corina (Molecular Networks GmbH, 90411 Nürnberg, Germany. https://mn-am.com), HYDE (BioSolveIT GmbH, 53757 Sankt Augustin, Germany. https://www.biosolveit.de)

IChem (free academic license), ProCare, DeLinker, Protoss (free academic license), PLANTS (free academic license), RDKit

RosettaLigand, RosettaLigandEvolution, BCL

Rosetta Suite, Biology and Chemistry Library (BCL), PyMOL, Python– RDKit and other free libraries

MM docking, MD, de novo design, fingerprint searching will be used

MOE

DeepAffinity

https://github.com/Shen-Lab/DeepAffinity (GPL-3.0), https://github.com/Shen-Lab/CPAC (GPL-3.0), https://github.com/Shen-Lab/Drug-Combo-Generator (Apache-2.0), https://github.com/ccsb-scripps/AutoDock-Vina (Apache-2.0), https://www.ks.uiuc.edu/Research/namd/license.html (Non-Exclusive, Non-Commercial Use License)

VirtualFlow

Maestro (protein preparation)

VirtualFlow, AutoDock Vina, QuickVina, Smina, Plants, GWOVina

Schrödinger suite

REINVENT, scikit-learn

Hybrid

in-house

Gromacs if MD is needed

ToKenVS

OpenEye Software, Schrodinger Suite

RDKit, FTMap, MayaChemTools, PyMol, R program

Multi-scale drug-protein interaction prediction (MS-DPI)

None

Python, Torch, RDKIT, Biopython, P2Rank

Ensemble-Based Docking

OpenEye Toolkit

OpenMM, RDKit, PyTorch

Synthon-GA

Glide for docking (though open source docking programs can also be used).

Synthi, Synthon-GA

FRASE-bot

Pipeline Pilot, Schrodinger suite

KNIME, RDKit, PyTorch

Pharmit+gnina

Pharmit, gnina

Co-solvent molecular dynamics informed pharmacophore screening

AMBER , Schrodinger suite,Nanome

chimera, chimera X, packmol