Abstract: Described herein are systems, methods, and apparatus for electronically drawing and editing representations of chemical structures using an intuitive user interface. This user interface, the context-aware virtual keyboard, makes it faster and easier to draw and edit chemical structure representations by guiding the user through the sequence of steps required to produce the representation in a context-based, non-linear fashion. The context-based virtual keyboard allows a user to quickly create graphical representations of complex chemical structures by using the structure itself as a basis for presenting efficient options for subsequent drawing/editing steps. Different possible and/or likely actions (e.g., edits to a chemical structure being drawn) are presented to the user based on a selected navigation position on the drawing.

Abstract: Systems, methods, and apparatus are provided that allow a user to draw and edit a chemical structure using one or more gestures performed on an input interface. For example, the user may assign an atom label to a chemical structure representation by performing a press and tap gesture, change a chemical bond characteristic in the chemical structure representation by performing a tap gesture, and/or lengthen a molecular chain in the chemical structure representation by performing a drag gesture. The user may also rotate the chemical structure representation in the graphical display by performing one or more rotation gestures.

Abstract: Described herein are systems and methods for indexing document data in order to facilitate chemical structure searching. The document data may include chemical structure data corresponding to a chemical structure. Bit-screening data and connection data in the chemical structure data may be identified. The bit-screening data may correspond to constituent elements of the chemical structure, and the connection data may correspond to connections between the one or more constituent elements. A string tag may be generated based on a portion of the identified bit-screening data. The string tag may include an alphanumeric value for describing the chemical structure that corresponds to the chemical structure data. The document data may be indexed based on the string tag. The chemical structure data corresponding to a chemical structure in the document may be searchable based on correlating at least a portion of text data of a query with the indexed document data.

Abstract: Aspects discussed herein relate to employing deep learning to automate mapping and transformation of a source data set to a target data schema. A system may utilize deep learning algorithms to determine a mapping from the source schema to the target schema through identifying the source schema and creating a correspondence between source fields and target fields, and a corresponding data transformation. Artificial neural networks, configured as schema-level and instance-level classifiers, may generate a set of predictions based on the fields of the source data set and fields of the target data schema. These predictions may be combined with other predictions based on other criteria (such as similarity between the fields) to generate a complete prediction of a schema mapping. Similarly, deep learning techniques may be employed to determine an appropriate data transformation to transform source data content to an appropriate format for corresponding fields of the target schema.

Abstract: In certain embodiments, the invention relates to systems, methods, and apparatus that allow a user to visually augment a graphical rendering of either a chemical structure representation or a biological sequence representation with multi-dimensional information. A user captures a video image using a computing device such as a hand-held smart phone, computerized eye glasses or tablet computer. The video image includes information regarding at least one of a chemical structure and a biological sequence. A processor identifies, within the video image, a graphical representation of at least one of a chemical structure and a biological structure. The processor augments the graphical representation with additional information and provides the video data for presentation upon a display controlled by the computing device. The computing device presents the video data in substantially real time in relation to the capture of the video data by the computing device.

Abstract: Systems, methods, and apparatus are provided that allow a user to draw and edit a chemical structure using one or more gestures performed on an input interface, such as a touch pad or touch screen. For example, the user may assign an atom label to a chemical structure representation by performing a press and tap gesture, change a chemical bond characteristic in the chemical structure representation by performing a tap gesture, and/or lengthen a molecular chain in the chemical structure representation by performing a drag gesture. The user may also rotate the chemical structure representation in the graphical display by performing one or more rotation gestures.

Abstract: Presented herein are systems and methods for merging and manipulating data from different sources of clinical trial data. Clinical trial data is collected using multiple different ‘forms’ and can be from either a single clinical trial or from multiple clinical trials. In certain embodiments, the systems and methods described herein are provided in the form of an intuitive graphical user interface (GUI) that enables a user to merge and manipulate data from two or more source tables of clinical trial data associated with one or more clinical studies to produce a custom merged table, without having to rely upon complex computer code.

Abstract: Described herein are systems and methods that efficiently search for documents related to chemical structures of interest to a user. In certain embodiments, text data and chemical structure data provided in a user query are simultaneously searched with a text-based search method to efficiently produce search results. Subsequent structure-based searching on the results of the text-based search produces precise results for a particular user query. This approach increases the speed of the structure-based search by reducing the amount of data the structure-based search searches over. Additionally described herein are systems and methods for indexing document data in order to facilitate this efficient searching.

Abstract: Described herein are systems, methods, and apparatus for electronically drawing and editing representations of chemical structures using an intuitive user interface. This user interface, the context-aware virtual keyboard, makes it faster and easier to draw and edit chemical structure representations by guiding the user through the sequence of steps required to produce the representation in a context-based, non-linear fashion. The context-based virtual keyboard allows a user to quickly create graphical representations of complex chemical structures by using the structure itself as a basis for presenting efficient options for subsequent drawing/editing steps. Different possible and/or likely actions (e.g., edits to a chemical structure being drawn) are presented to the user based on a selected navigation position on the drawing.

Abstract: Described herein are various embodiments of systems, methods, and apparatus that allow a user to share data, such as one or more files from within an application with one or more other (not necessarily co-located) computing devices using a gesture-based sharing function. In a particular example, systems, methods, and apparatus described herein may be used to share graphical representations of chemical structures within a chemical structure rendering application between two or more user devices. By offering a user a quick and visually intuitive option for sharing a file with other user(s) without exiting a current application, the systems, methods, and apparatus described herein provide efficient and engaging tools for sharing work product in real time between two or more users.

Abstract: Systems, methods, and apparatus are provided that allow a user to draw and edit a chemical structure using one or more gestures performed on an input interface, such as a touch pad or touch screen. For example, the user may rotate the chemical structure representation in the graphical display by performing one or more rotation gestures.

Abstract: The present disclosure provides a system and method for comprehensive data synchronization management between a sponsor-company's central electronic-laboratory-notebook system and either multiple contract-research-organizations or research sites. The system features a data loader server that can be deployed on-premise or in the cloud and allows scheduling of synchronization jobs of electronic-laboratory-notebook. The data loader software communicates to the contract research organization and the sponsor company's electronic laboratory notebook and executes scheduled or on-demand jobs. The data loader software may synchronized subsequent update of the data and may automatically delete the data from the contract research organization's site once a given transfer is complete. In some implementations, the method and system is configured for automation, scalability, and high-performance operations that focused on efficiency, security, configurability, and privacy/intellectual property protection.

Abstract: Described herein are systems, methods, and apparatus that allow a user to convert various styles of three dimensional graphic representations of molecular models to computer aided design format to enable printing of a physical model using three dimensional printing equipment such as rapid prototyping equipment, additive manufacturing equipment, and/or three dimensional printers.

Abstract: An information management system creates data structures based entirely on the content of source files, then compares these data structures to discover synergies and commonalities. In one embodiment, the system accepts a first collection of source files, and extracts text from each source file. The text is compared to tags in one or more dictionaries, which comprise hierarchical listing of tags. Tags matching the text are associated with each source file. The system then generates a virtual relational network in which each source file having matching tags is a node. Tags associated with two or more source files are links between the nodes. This virtual relational network may be compared with another virtual relational network to discover common nodes or links. Source files later added to a collection are massively linked by associating all tags from all source files with the newly added source file, and vice versa.

Abstract: Systems, methods, and apparatus are provided that allow a user to draw and edit a chemical structure. Aspects of the present disclosure may include receiving an input corresponding to an amendment to a portion of an in-progress chemical structure, and identifying, based at least in part upon the amended in-progress chemical structure, one or more molecular scaffolds from a set of candidate molecular scaffolds. Each molecular scaffold may be configured to, upon one or both of (i) appending to the amended portion of the in-progress chemical structure and (ii) replacing or partially replacing the amended portion of the in-progress chemical structure, provide a resulting chemical structure or chemical structure fragment that has been previously rendered. The one or more molecular scaffolds may be provided for presentation on the graphical display as option(s) for selection by a user in creating the graphical representation of the chemical structure.

Abstract: An information management system creates data structures based entirely on the content of source files, then compares these data structures to discover synergies and commonalities. In one embodiment, the system accepts a first collection of source files, and extracts text from each source file. The text is compared to tags in one or more dictionaries, which comprise hierarchical listing of tags. Tags matching the text are associated with each source file. The system then generates a virtual relational network in which each source file having matching tags is a node. Tags associated with two or more source files are links between the nodes. This virtual relational network may be compared with another virtual relational network to discover common nodes or links. Source files later added to a collection are massively linked by associating all tags from all source files with the newly added source file, and vice versa.

Abstract: In various embodiments, multiple heterogeneous documents are processed to identify structures, such as chemical structures, contained therein, including non-embedded structures. Also described is a graphical user interface that permits a user to search for a structure or substructure within a set of electronic documents, then displays the matching structures as well as the actual pages of the documents on which the matching structures are found. Display of the actual pages allows the user to verify the matches and provides helpful context for the user.