LigandScout Crack+ Free Download [Win/Mac] LigandScout3.0 is a versatile tool for generating and validating Ligand-based pharmacophore models and for virtual screening in ligand-based design. LigandScout can be applied to a wide range of problems and is able to solve problems for which no ready-made solution is available. LigandScout is a modular system that can be used in a variety of ways, and its programming interfaces are flexible to allow the use of new pharmacophore features or components. • 3D Pharmacophore Model generation Generate ligand-based pharmacophore models using a variety of methods. While ligand-based pharmacophore modeling has a long tradition, it is also possible to build structure-based pharmacophore models using our CADD module and exploiting any ligand as a template. LigandScout also allows the generation of stereochemically unrestrained pharmacophore models. • Virtual Screening Generate pharmaco-mimetic molecules and efficiently screen large chemical libraries. Screen using a pharmacophore hypothesis generated by LigandScout from a ligand-based or structure-based pharmacophore modeling or develop your own pharmacophore hypothesis. The algorithm allows flexible use of different pharmacophore models (e.g. all-atom or structure-based models) and also to generate restraints during the pharmacophore generation process. The performance of the pharmacophore models is assessed in several ways, both using biological data (e.g. biological activity) as well as performance measurements (e.g. false positives, false negatives). The screening itself is performed in a model independent way and takes into account physical and chemical properties of the molecules (e.g. logP, molecular weight, etc.). • Active Site Modeling Generate structure-based models of active sites of ligand binding proteins. Compare the predicted active site with the actual ligand binding site and map the active site residues to the ligand to help understand ligand/protein interactions. • Structure-Based Alignment Generate alignments between protein structures based on structural similarities. Align structures to each other or to a template structure. Align structures based on pharmacophores, sequence similarity or any other property. • Mapping of Protein Properties Map ligand binding site pharmacophore to the surface of the protein. Extract pharmacophore features and match them to the binding site residues.Map pharmacophore features to the surface of LigandScout Crack Incl Product Key LigandScout 3.0 is a fully integrated platform for accurate virtual screening based on 3D chemical feature pharmacophore models. It offers seamless workflows, starting both from ligand- and structure based pharmacophore modeling, and includes novel high performance alignment algorithms for excellent prediction quality with unprecedented screening speed. Additionally, we have included user-friendly screening analysis tools, including the automated generation of ROC curves for performance assessments. All functions are accessible through a well elaborated graphic user interface that reflects our years of experience in creation of the most user-friendly pharmacophore modeling tools. The algorithms are scientifically validated and based on our well-established knowledge in pharmacophore research, while the application corresponds to state-of-the-art information technology. Give LigandScout a try to fully assess its capabilities! Usage: LigandScout 3.0 [input] [output] input (target) output (Pharmacophore) 8e68912320 LigandScout Free KeyDocking, the most advanced 3D ligand feature-based docking method, is a novel ligand-based docking technique which combines ligand feature pharmacophore screening with flexible protein docking. The key to KeyDocking is in the discovery of pharmacophore features on the ligand that correspond to functionally important regions of the protein. This functional correspondence can be predicted a priori through the use of ligand-based pharmacophore modeling. In cases where no pharmacophore is available, KeyDocking can be used to generate pharmacophore features that contain specific pharmacophore groups associated with important regions of the protein. The ligand pharmacophores, and protein pharmacophores are then used to generate a set of steric and electrostatic constraints that are incorporated into the docking process. The spatial positions of the pharmacophores are optimized at the same time as the ligand poses are searched for an optimal conformation. Ligand features that match the pharmacophore constraints are scored for their fit to the protein pharmacophores, and then ranked based on their score. KeyDocking provides a flexible scheme for protein-ligand docking by allowing the position of pharmacophore features to vary along with the ligand. This feature is particularly useful in screening large libraries of compounds to identify active conformation ensembles or to generate multiple pharmacophore hypotheses. A similarity measure is used to determine the best fitting poses within an ensemble. The similarity metric is the epsilon-delta similarity score which measures the deviation of a ligand feature from an ideal pharmacophore. The ligand pharmacophores are represented as a dictionary of user-defined features that are defined by the pharmacophore model. The pharmacophore is defined by a core set of pharmacophore features, while the key ligand features may differ for each ligand pose in the ensemble. The ligand key features are defined by the user-specified pharmacophore model. The pharmacophore features are defined in two ways. Pharmacophore features are encoded as a vector of pharmacophore groups (as opposed to individual pharmacophore points). The pharmacophore groups are defined by pharmacophore features that are spatially close to one another (i.e., share the same pharmacophore groups). In this encoding, the pharmacophore groups form the main body of the pharmacophore feature, while the pharmacophore points that define the pharmacophore groups are ancillary features that can be located at a distance What's New In? System Requirements: Minimum Specifications: OS: Microsoft Windows 7, 8.1, 10 Processor: Intel® Core™ i3 (3rd Generation), Intel® Core™ i5, Intel® Core™ i7 or AMD equivalent Memory: 2 GB Graphics: DirectX® 11 Hard Drive: 8 GB Additional Notes: Not compatible with online multiplayer games. Recommended Specifications: Processor: Intel® Core™ i5, Intel®
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