Download Cresset Flare 10.0.1 2025 + License

Cresset Flare software with Full Crack and license is one of the pharmaceutical chemistry software for studying and analyzing ligand-protein interactions. Cresset flare including R-Group Analysis, Hit Expander and the Multi-Layer Perceptron machine learning method for building QSAR models. viewer and manual Enhance your designs using advanced approaches for protein-ligand analysis in this modern structure-based design platform. Cresset Flare provides fresh insights into structure-based design by integrating cutting edge approaches in an accessible and flexible user interface.

Key Features of the Cresset Flare

• including R-Group Analysis
• Hit Expander and the Multi-Layer Perceptron machine learning method for building QSAR models
• Rapidly analyze ligand series with a common core using R-Group Analysis
• Clustering of Dynamics trajectories
• Automatic creation of custom torsional parameters for ligands in support of Dynamics and FEP calculations
• 3D-RISM water analysis
• MD-based analysis of water thermodynamics with GIST
• Pocket detection to identify potential drug binding sites in the protein targets of interest
• Homology modeling to create reliable 3D structures for the targets of interest
  WaterSwap analysis for ligand and binding site energetics
• Minimization of protein ligand complexes using XED and OpenMM
• The Flare Python API
• Fast FEP analysis using new calculation methods and analysis tools
• Get accurate values for relative binding affinity within a related set of ligands using Free Energy Perturbation (FEP)
• Pharmacophore building with FieldTemplater
• Electrostatic Complementarity maps and score
• Protein interaction potentials
• Qualitative Structure-Activity Relationship analysis using Activity Atlas and Activity Miner
• Quantitative SAR models of regression and classification using Field QSAR and machine learning methods
• Enumeration to generate libraries and arrays based on more than 100 popular synthetic chemistry reactions
• Study the conformational changes of proteins and assess the stability of protein-ligand complexes using Molecular Dynamics experiments
• Calculation and display of Quantum Mechanics electron density maps for ligands
• Enhanced display of QM molecular electrostatic potential maps
• Automatic enumeration of ligands with undefined stereocenters in support to docking and scoring experiments
• New function to superpose two ligands based on their maximum common substructure or 3-5 picked atoms
• New Radial Plot window, showing the radial plot(s) for multiple compounds in a separate window
• Smart import and handling of protein-ligand complexes
• Accurate and reliable protein preparation
• Ligand preparation, including enumeration of stereo centers, stripping of salts, protonation at pH 7 and tautomer enumeration
• Sequence alignment and superimposition
• Accurate docking using Lead Finder
• Advanced ligand-based conformation hunt and alignment
• New function to show boxplots of selected properties
• Enhanced labels for atoms in the 3D window, giving the option to change the background color and style, and move annotations to the desired position in the 3D window
• Enhanced options for creating protein molecular surfaces, increasing the transparency of back-facing surfaces and enabling multiple surface clips
• Choice of force fields for FEP and Dynamics calculations, including Open force field
• Get immediate feedback on where ligands complement proteins and use this in design
• Design new molecules and dock them to your protein target
• Minimize protein-ligand complexes to achieve optimal interaction for each compound
• Use the energetics of ligand binding to guide lead optimization
• Calculate the location and stability of water molecules in your protein
• Chemical exploration of a hit or lead compound using Hit Expander
  R-Group Decomposition and Analysis
• Scaffold hopping and bioisostere replacement using Spark
• Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) calculations of ligand-protein binding free energy on individual protein conformations or on conformations ensembles from Molecular Dynamics
• Quantum Mechanics calculations on ligands
• Free Energy Perturbation simulations
• Support for the Open Force Field
• Molecular Dynamics
• Automate and customize workflows and add new menu entries through the Python API

Cresset Flare Software details

• Software Version: Version 6.1.0 + Flare 4.0.2 Revision 40719 + Flare 8.0.0 + Flare 9.0.0
• Activation: With License (Single user)
• File Size: 780 MB + 1.30 GB + 1.31 GB + 1.5 GB
• Operating System: Windows

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