Thunderhead Pathfinder 2024.1.0813

Pathfinder - симулятор эвакуации, использующий современные методы исследований в области информатики для моделирования движения людей, опираясь на технологии, применяемые в игровой и компьютерной графике. Pathfinder предоставляет инструменты, необходимые для проектирования надежных решений относительного расположения зданий и конструктивных систем противопожарной защиты. Несколько режимов моделирования и настраиваемых свойств пассажиров позволит вам с легкостью исследовать различные сценарии, позволяющие выполнить осторожные и оптимистичные оценки ожидаемого времени эвакуации. Pathfinder является агентом-симулятором, т.е. каждый житель использует набор отдельных параметров и принимает решения независимо друг от друга на протяжении всей симуляции. В дополнение к передовому симулятору движения пешеходов, Pathfinder включает в себя интегрированный пользовательский интерфейс и 3D-визуализацию результатов.

Tutorials

BioSolvetIT infiniSee v6.2.0

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.

BioSolvetIT SeeSAR v13.1.1

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

ioAnalytics ioGAS v8.2 build 202054

ioGAS is a leading exploratory data analysis software application developed specifically for the resources industry. Traditional methods to analyse results would take many hours and is prone to human error; ioGAS can generate accurate results in a fraction of the time. Over the past decade a wide range of visual analytics and advanced quantitative tools have been developed to help you obtain a greater insight into the underlying structure of your data.

VSN Genstat v24.1.0.242

Genstat is a powerful data analysis software that delivers insights for confident decisions. Its comprehensive suite of statistical tools, including leading ANOVA and REML, ensures trustworthy results even for the most intricate research questions.

Flexible statistical analysis for any field of research! Genstat equips researchers with a powerful toolkit to uncover valuable insights and make informed decisions. From foundational methods like ANOVA and regression to advanced techniques such as mixed models and spatial analysis, Genstat allows you to tackle any analytical challenge with confidence. Whether you’re exploring relationships between variables, generating experimental designs, or performing multivariate analyses, Genstat’s intuitive interface and robust algorithms make it the perfect choice for researchers.

Unlock the true potential of your data with Genstat, a versatile software package designed for education and research. With its flexibility and user-friendly approach, Genstat empowers users across all fields of research to delve into their data with ease and precision.

Navigate the data landscape effortlessly with our comprehensive menus, tailored to guide both technical and non-technical users towards accurate and effective data utilization. But that’s not all - Genstat goes beyond the basics. Our powerful programming language empowers you to craft new techniques and conduct complex experiments.

Dive into a world of expansive possibilities with Genstat’s vast range of data procedures, data management, and dynamic graphical capabilities. Seamlessly store and manipulate your data using our robust spreadsheet facilities. Engage with your plots like never before through our intuitive graphics viewer, allowing you to edit and interact with your visualizations.

Cresset-BMD Flare v9.0.0

Cresset-BMD Flare is a comprehensive drug design platform including both structure-based and ligand-based methods.

Capabilities in Flare V9 include:

• 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
• 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
• 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
• 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

CSI Bridge Advanced with Rating v26.0.0 build 2899

Modeling, analysis and design of bridge structures have been integrated into CSI Bridge to create the ultimate in computerized engineering tools. The ease with which all of these tasks can be accomplished makes CSI Bridge the most versatile and productive software program available on the market today. 

Using CSI Bridge, engineers can easily define complex bridge geometries, boundary conditions and load cases. The bridge models are defined parametrically, using terms that are familiar to bridge engineers such as layout lines, spans, bearings, abutments, bents, hinges and post-tensioning. The software creates spine, shell or solid object models that update automatically as the bridge definition parameters are changed. 

CSI Bridge design allows for quick and easy design and retrofitting of steel and concrete bridges. The parametric modeler allows the user to build simple or complex bridge models and to make changes efficiently while maintaining total control over the design process. Lanes and vehicles can be defined quickly and include width effects. Simple and practical Gantt charts are available to simulate modeling of construction sequences and scheduling. 

CSI Bridge includes an easy to follow wizard that outlines the steps necessary to create a bridge model. 

Completely integrated within the CSI Bridge design package is the power of the SAPFire analysis engine, including staged construction, creep and shrinkage analysis, cable tensioning to target forces, camber and shape finding, geometric nonlinearity (P-delta and large displacements), material nonlinearity (superstructure, bearings, substructure and soil supports), buckling and static and dynamic analysis. All of these apply to a single comprehensive model. In addition, AASHTO LRFD design is included with automated load combinations, superstructure design and the latest seismic design.

CSI SAP2000 v26.0.0 build 2832

CSI SAP2000 - cистема трехмерного статического и динамического анализа методом конечных элементов и проектирования сооружений.

SAP2000 следует принципам, основными чертами которых являются современный, интуитивно понятный и универсальный пользовательский интерфейс, основанный на уникальном расчетном ядре и инструментах проектирования конструкций для инженеров, разрабатывающих объекты транспортной инфраструктуры, промышленные и гражданские здания, спортивные сооружения и другие объекты.

Начиная с трехмерной объектно-ориентированной рабочей среды моделирования и до широчайшего спектра опций расчета и проектирования конструкций, комплексно интегрированных в один мощный пользовательский интерфейс, SAP2000 – это наиболее интегрированный, производительный и практичный расчетный комплекс общего назначения, существующий на сегодняшнем рынке. Интуитивно понятный интерфейс позволяет Вам создавать модели конструкций в кратчайшие сроки без долгого процесса обучения. Сегодня Вы можете использовать SAP2000 для всех Ваших задач по расчету и проектированию, в том числе и для небольших повседневных задач.

Комплексные модели могут быть созданы и разбиты на конечные элементы с использованием встроенных шаблонов. Интегрированные инструменты проектирования конструкций способны автоматически сгенерировать ветровые, волновые, нагрузки от транспорта и сейсмические нагрузки на модель, а также выполнить полную автоматическую проверку стальных и железобетонных элементов согласно нормам проектирования различных стран.

Coreform Cubit (ex. csimsoft Trelis) 2024.8

Coreform Cubit’s pre-processing capabilities and Flex IGA modeling with advanced hex meshing and hex dominant meshing minimize the time spent on model preparation for FEA and CFD while maximizing control over mesh quality to get the right mesh for quality solutions allowing you to maximize your investment in simulation technoloogy. Coreform Cubit helps you maximize the benefit of your investment in simulation technology.

Key Features & Capabilities:

• Comprehensive toolset. Everything you need for CAD Import, preprocessing, hex meshing, hex dominant meshing, and export.
• Semi-automated hex meshing. Rich set of hex meshing and hex dominant meshing tools for streamlining the creation of analysis-ready models for challenging simulations.
• Expert-level mesh control. Industry-leading mesh analysis and improvement tools for complete control from Jacobians to vertices.
• Scripting & automation. Python integration and scripting tools support automation to increase model generation throughput.

Coreform Cubit includes everything needed for streamlined progress from CAD to analysis, with full-featured capabilities for geometry preparation and mesh generation, analysis, and fine-tuning. Preparing CAD geometry for meshing consumes more time and resources than any other stage of the CAE process. Coreform Cubit provides powerful, user-guided automated tools to make geometry cleanup and simplification fast and satisfying.

Coreform Cubit supplies a comprehensive meshing feature-set for surface and solid meshing with a wide variety of element types and methods for automating and streamlining mesh creation.

Create faster high-quality hex meshes by deploying Coreform Cubit’s interactive automation capabilities, on demand and to your precise specifications.

Schrodinger Suite 2024-3 Commercial Version Windows+Linux

Schrodinger is a scientific leader in computational chemistry, providing software solutions and services for life sciences and materials research. Schrodinger aims to provide integrated software solutions and services that truly meet its customers' needs. We want to empower researchers around the world to achieve their goals of improving human health and quality of life through advanced computational techniques that transform the way chemists design compounds and materials. By building and deploying breakthrough scientific software solutions and forming collaborations and partnerships, we help scientists accelerate their research and development activities, reduce costs, and make novel discoveries that might otherwise not be possible.

Schrodinger software suite is a drug design software using both ligand and structure-based methods. Schrodinger provides accurate, reliable, and high performance computational technology to solve real-world problems in life science research. It provides superior solutions and services for the design, selection, and optimization of novel drug candidates. Schrodinger's predictive models will enable drug discovery scientists to assess properties of chemical compounds early in the discovery process and to select drug candidates that have optimal profiles. The predictive power of Schrodinger's software allows scientists to accelerate their research and development activities, reduce research costs, and make novel discoveries that might not be possible with other computational or experimental approaches.