We describe a method of constructing a B-rep solid model from a single hidden-line removed sketch view of a 3D object. The main steps of our approach are as follows. The sketch is first tidied in 2D (to remove digitisation errors). Line Iabelling is used to deduce the initial topology of the object and to locate hidden faces. Constraints are then produced from the line labelling and features in the drawing (such as probable symmetry) involving the unknown face coefficients and point depths. A least squares solution is found to the linear system and any grossly incompatible equations are rejected. Vertices are recalculated as the intersections of the faces to ensure we have a reconstructible solid. Any incomplete faces are then completed as far as possible from neighbounng faces, producing a solid model from the initial sketch, if successful. The current software works for polyhedral objects with tri hedral vertices.
Structure-based drug design is a creative process that displays several features that make it closer to human reasoning than to machine automation. However, very often the user intervention is limited to the preparation of the input and analysis of the output of a computer simulation. In some cases, allowing human intervention directly in the process could improve the quality of the results by applying the researcher intuition directly into the simulation. Haptic technology has been previously explored as a useful method to interact with a chemical system. However, the need of expensive hardware and the lack of accessible software have limited the use of this technology to date. Here we are reporting the implementation of a haptic-based molecular mechanics environment aimed for interactive drug design and ligand optimization, using an easily accessible software/hardware combination.
Drug design is a creative process that combines different scientific expertise. With the development of increasingly powerful computers, disciplines such as molecular modeling and, in particular, drug design, are becoming an important component of drug discovery. However, modern software often limits the user interaction with the computer calculation, reducing the potential for researchers to use their knowledge in the design process. For this reason, interactive methodologies have been investigated in recent years. In particular, haptic-driven simulators offer the possibility for users to drive and control the modeling simulations, efficiently combining human knowledge and computational power. In this article, we will discuss the state-of-the-art and future perspectives of such methodologies.
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