Systematic conformational search with constraint satisfaction
نویسنده
چکیده
The Problem: The goal of this project is to systematically enumerate feasible conformations (three-dimensional configurations) of a flexible molecule, subject to a given set of constraints on the distances between atoms and on the torsional angles of rotatable bonds. Without any constraints, the conformation space of a flexible molecule is astronomical (exponential in the number of degrees of freedom); thus, any naive, exhaustive search would be intractable. However, depending on the given set of constraints, the region of conformation space that satisfies the constraints may be small enough to search systematically.
منابع مشابه
A Hybrid Search Algorithm for Solving Constraint Satisfaction Problems
In this paper we present a hybrid search algorithm for solving constraint satisfaction and optimization problems. This algorithm combines ideas of two basic approaches: complete and incomplete algorithms which also known as systematic search and local search algorithms. Different characteristics of systematic search and local search methods are complementary. Therefore we have tried to get the ...
متن کاملMaking the Breakout Algorithm Complete Using Systematic Search
Local search algorithms have been very successful for solving constraint satisfaction problems (CSP). However, a major weakness has been that local search is unable to detect unsolvability and is thus not suitable for tightly and overconstrained problems. We present a hybrid solving scheme where we combine a local search algorithm the breakout algorithm, with a systematic search algorithm backt...
متن کاملA hybrid approach to solving coarse-grained DisCSPs
A coarse-grained Distributed Constraint Satisfaction Problem (DisCSP) consists of several loosely connected constraint satisfaction subproblems, each assigned to an individual agent. We present Multi-Hyb, a two-phase concurrent hybrid approach for solving DisCSPs. In the first phase, each agent’s subproblem is solved using systematic search which generates the key partial solutions to the globa...
متن کاملBoosting Systematic Search by Weighting Constraints
In this paper, we present a dynamic and adaptive variable ordering heuristic which guides systematic search toward inconsistent or hard parts of a Constraint Satisfaction Problem (CSP). This generic heuristic is able to exploit information about previous states of the search process whereas traditional dynamic ones only exploit information about the current state. Intuitively, it avoids some tr...
متن کاملHierarchical Constraint Satisfaction in Spatial Databases
Several content-based queries in spatial databases and geographic information systems (GISs) can be modelled and processed as constraint satisfaction problems (CSPs). Regular CSP algorithms, however, work for main memory retrieval without utilizing indices to prune the search space. This paper shows how systematic and local search techniques can take advantage of the hierarchical decomposition ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2002