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 Автор: Williams
 Дата: 18 января 2024
 Просмотров: 107 |
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BioSolvetIT SeeSAR v13.0.5
 SeeSAR fosters innovation during every step of your drug design process. The app includes all tools vital for handling your compounds and target structures which have been fine-tuned to the needs of any chemist. Helpful features such as ADME properties assessment, comprehensive color coding, unoccupied binding pocket visualization, and many others, support you in making sound and interactive decisions. All our tools are based on solid and transparent science cited in over a thousand publications. Follow the button if you want to learn more about the science behind SeeSAR.
Drag and drop your protein, or search comfortably in an online database. Within seconds, your target is prepared and you can get started.
Modify your protein according to your needs. Explore rotamers, introduce mutations, and customize side chains.
SeeSAR automatically detects the binding site of a ligand for you. In addition, you can precisely expand it by adding individual residues — or with a single click to find empty pockets in your protein.
Modify molecules to your taste in 2D or 3D on-the-fly. Once you are done, the molecules are directly prepared for your tasks.
Estimate affinities and interpret the results using the visualized HYDE score. Filter your compounds for relevant parameters, calculate ADME properties, and gain full control over ligand-target interactions.
Ideate without limits! Discover new scaffolds, explore, and grow into free cavities, or link molecules using fragment libraries for elegant solutions.
Dock your compounds with one single click! Screen libraries for actives, and instinctively evaluate your results.
Align your compounds without the need of a target structure based on their molecular similarity.
Change log |
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Автор: Williams
Дата: 9 октября 2023
Просмотров: 117 |
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BioSolvetIT SeeSAR v13.0.3
SeeSAR fosters innovation during every step of your drug design process. The app includes all tools vital for handling your compounds and target structures which have been fine-tuned to the needs of any chemist. Helpful features such as ADME properties assessment, comprehensive color coding, unoccupied binding pocket visualization, and many others, support you in making sound and interactive decisions. All our tools are based on solid and transparent science cited in over a thousand publications. Follow the button if you want to learn more about the science behind SeeSAR.
Drag and drop your protein, or search comfortably in an online database. Within seconds, your target is prepared and you can get started.
Modify your protein according to your needs. Explore rotamers, introduce mutations, and customize side chains.
SeeSAR automatically detects the binding site of a ligand for you. In addition, you can precisely expand it by adding individual residues — or with a single click to find empty pockets in your protein.
Modify molecules to your taste in 2D or 3D on-the-fly. Once you are done, the molecules are directly prepared for your tasks.
Estimate affinities and interpret the results using the visualized HYDE score. Filter your compounds for relevant parameters, calculate ADME properties, and gain full control over ligand-target interactions.
Ideate without limits! Discover new scaffolds, explore, and grow into free cavities, or link molecules using fragment libraries for elegant solutions.
Dock your compounds with one single click! Screen libraries for actives, and instinctively evaluate your results.
Align your compounds without the need of a target structure based on their molecular similarity.
Change log |
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Автор: Williams
Дата: 22 сентября 2023
Просмотров: 119 |
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BioSolvetIT SeeSAR v13.0.2
 SeeSAR fosters innovation during every step of your drug design process. The app includes all tools vital for handling your compounds and target structures which have been fine-tuned to the needs of any chemist. Helpful features such as ADME properties assessment, comprehensive color coding, unoccupied binding pocket visualization, and many others, support you in making sound and interactive decisions. All our tools are based on solid and transparent science cited in over a thousand publications. Follow the button if you want to learn more about the science behind SeeSAR.
Drag and drop your protein, or search comfortably in an online database. Within seconds, your target is prepared and you can get started.
Modify your protein according to your needs. Explore rotamers, introduce mutations, and customize side chains.
SeeSAR automatically detects the binding site of a ligand for you. In addition, you can precisely expand it by adding individual residues — or with a single click to find empty pockets in your protein.
Modify molecules to your taste in 2D or 3D on-the-fly. Once you are done, the molecules are directly prepared for your tasks.
Estimate affinities and interpret the results using the visualized HYDE score. Filter your compounds for relevant parameters, calculate ADME properties, and gain full control over ligand-target interactions.
Ideate without limits! Discover new scaffolds, explore, and grow into free cavities, or link molecules using fragment libraries for elegant solutions.
Dock your compounds with one single click! Screen libraries for actives, and instinctively evaluate your results.
Align your compounds without the need of a target structure based on their molecular similarity.
Change log |
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Автор: Williams
Дата: 25 июня 2023
Просмотров: 264 |
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BioSolvetIT SeeSAR v13.0.0 Windows64 + Linux64
SeeSAR fosters innovation during every step of your drug design process. The app includes all tools vital for handling your compounds and target structures which have been fine-tuned to the needs of any chemist. Helpful features such as ADME properties assessment, comprehensive color coding, unoccupied binding pocket visualization, and many others, support you in making sound and interactive decisions. All our tools are based on solid and transparent science cited in over a thousand publications. Follow the button if you want to learn more about the science behind SeeSAR.
Drag and drop your protein, or search comfortably in an online database. Within seconds, your target is prepared and you can get started.
Modify your protein according to your needs. Explore rotamers, introduce mutations, and customize side chains.
SeeSAR automatically detects the binding site of a ligand for you. In addition, you can precisely expand it by adding individual residues — or with a single click to find empty pockets in your protein.
Modify molecules to your taste in 2D or 3D on-the-fly. Once you are done, the molecules are directly prepared for your tasks.
Estimate affinities and interpret the results using the visualized HYDE score. Filter your compounds for relevant parameters, calculate ADME properties, and gain full control over ligand-target interactions.
Ideate without limits! Discover new scaffolds, explore, and grow into free cavities, or link molecules using fragment libraries for elegant solutions.
Dock your compounds with one single click! Screen libraries for actives, and instinctively evaluate your results.
Align your compounds without the need of a target structure based on their molecular similarity.
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Читать статью дальше (комментариев - 7)
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Автор: Williams
Дата: 11 апреля 2023
Просмотров: 334 |
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BioSolvetIT infiniSee v5.0.1 Win64 + Linux64
infiniSee is a virtual screening platform. Based on similarity, it finds molecules of interest in chemical spaces of (almost) infinite size. Given a template or query molecule, infiniSee returns similar molecules from these chemical spaces — or from screening libraries.
With infiniSee you can finally compare apples and oranges. The underlying concept of infiniSee is strikingly easy: Instead of searching already "assembled” molecules, we instead perform a combinatorial build-up of compounds from "fragments”. Sources of fragments can be either combinatorial libraries or any fragment-generating procedure. infiniSee opens the possibility to screen billions of compounds through its similarity search technology by navigating vast Chemical Spaces and searching for distant neighbors of a query molecule. Results will be delivered within typically less than a minute on a standard laptop. Optionally, you can define fuzzy pharmacophores to increase the diversity of scaffolds or request important molecular structures to be present in the hits.
The ingenious twist of infiniSee is the possibility of searching not only in colossal Chemical Spaces, but the ability to also comb through spaces of different origins. The number of identical structures in sets from different spaces was found to be extremely low (Lessel et al. 2019) due to the design and setup of the spaces, as well as the diversity of the employed building blocks. No matter how big your in-house library and no matter how many compounds you acquire to add to it, it will only be a tiny fraction of what your chemists are capable of synthesizing. Involving distinct Chemical Spaces increases your chances of finding accessible molecules you would have missed otherwise.
Sometimes the perfect solution is within reach in your own compound library without realization. You can design your own Chemical Space with your accumulated, in-house knowledge and resources. Reactions and building blocks can be defined to create massive numbers of virtual compounds. Multiple big pharma companies built their own, in-house Chemical Spaces to search for scaffold alternatives to reduce costs and time. |
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Автор: Williams
Дата: 21 января 2023
Просмотров: 270 |
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BioSolvetIT SeeSAR v12.1.0
SeeSAR fosters innovation during every step of your drug design process. The app includes all tools vital for handling your compounds and target structures which have been fine-tuned to the needs of any chemist. Helpful features such as ADME properties assessment, comprehensive color coding, unoccupied binding pocket visualization, and many others, support you in making sound and interactive decisions. All our tools are based on solid and transparent science cited in over a thousand publications. Follow the button if you want to learn more about the science behind SeeSAR.
Drag and drop your protein, or search comfortably in an online database. Within seconds, your target is prepared and you can get started.
Modify your protein according to your needs. Explore rotamers, introduce mutations, and customize side chains.
SeeSAR automatically detects the binding site of a ligand for you. In addition, you can precisely expand it by adding individual residues — or with a single click to find empty pockets in your protein.
Modify molecules to your taste in 2D or 3D on-the-fly. Once you are done, the molecules are directly prepared for your tasks.
Estimate affinities and interpret the results using the visualized HYDE score. Filter your compounds for relevant parameters, calculate ADME properties, and gain full control over ligand-target interactions.
Ideate without limits! Discover new scaffolds, explore, and grow into free cavities, or link molecules using fragment libraries for elegant solutions.
Dock your compounds with one single click! Screen libraries for actives, and instinctively evaluate your results.
Align your compounds without the need of a target structure based on their molecular similarity. |
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Читать статью дальше (комментариев - 3)
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Автор: Williams
Дата: 20 января 2023
Просмотров: 281 |
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BioSolvetIT infiniSee v4.3.0
infiniSee is a virtual screening platform. Based on similarity, it finds molecules of interest in chemical spaces of (almost) infinite size. Given a template or query molecule, infiniSee returns similar molecules from these chemical spaces — or from screening libraries.
With infiniSee you can finally compare apples and oranges. The underlying concept of infiniSee is strikingly easy: Instead of searching already "assembled” molecules, we instead perform a combinatorial build-up of compounds from "fragments”. Sources of fragments can be either combinatorial libraries or any fragment-generating procedure. infiniSee opens the possibility to screen billions of compounds through its similarity search technology by navigating vast Chemical Spaces and searching for distant neighbors of a query molecule. Results will be delivered within typically less than a minute on a standard laptop. Optionally, you can define fuzzy pharmacophores to increase the diversity of scaffolds or request important molecular structures to be present in the hits.
The ingenious twist of infiniSee is the possibility of searching not only in colossal Chemical Spaces, but the ability to also comb through spaces of different origins. The number of identical structures in sets from different spaces was found to be extremely low (Lessel et al. 2019) due to the design and setup of the spaces, as well as the diversity of the employed building blocks. No matter how big your in-house library and no matter how many compounds you acquire to add to it, it will only be a tiny fraction of what your chemists are capable of synthesizing. Involving distinct Chemical Spaces increases your chances of finding accessible molecules you would have missed otherwise.
Sometimes the perfect solution is within reach in your own compound library without realization. You can design your own Chemical Space with your accumulated, in-house knowledge and resources. Reactions and building blocks can be defined to create massive numbers of virtual compounds. Multiple big pharma companies built their own, in-house Chemical Spaces to search for scaffold alternatives to reduce costs and time. |
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Читать статью дальше (комментариев - 3)
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