Journal Article10.1016/0263-7855(95)00040-2
BOOMSLANG: a program for combinatorial structure generation.
David A. Cosgrove,Peter W. Kenny +1 more
22
TL;DR: An approach to exploiting pharmacophore models is described, where structures are assembled combinatorially from user-defined fragments and flexibly overlaid into the reference frame of the pharmacophores using distance geometry and molecular mechanics.
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About: This article is published in Journal of Molecular Graphics. The article was published on 01 Feb 1996. The article focuses on the topics: Pharmacophore & LigandScout.
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Citations
Self-Assembly of DNA Segments on Graphene and Carbon Nanotube Arrays in Aqueous Solution: A Molecular Simulation Study
TL;DR: In this paper, the interaction of double-stranded DNA segments with the surfaces of graphene and carbon nanotube arrays in aqueous solution was studied and several different kinds of self-assembly phenomena were observed.
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A comparison of 4f vs 5f metal-metal bonds in (CpSiMe3)3M-ECp* (M = Nd, U; E = Al, Ga; Cp* = C5Me5): synthesis, thermodynamics, magnetism, and electronic structure.
Stefan G. Minasian,Jamin L. Krinsky,Jeffrey D. Rinehart,Roy Copping,Tolek Tyliszczak,Markus Janousch,David K. Shuh,John Arnold +7 more
TL;DR: The overall experimental and computational bonding analysis suggests that C p*Al and Cp*Ga behave as good sigma-donors in these systems.
137
Systematic Enumeration of Heteroaromatic Ring Systems as Reagents for Use in Medicinal Chemistry
TL;DR: The systematic enumeration of key heteroaromatic reagent classes and the subsequent analysis of the availability of these in a number of commonly used databases are described.
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Molecular dynamics study of carbon nanotube oscillators revisited.
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TL;DR: Molecular dynamics simulation of double walled carbon nanotubes (DWCNT) oscillators under constant energy and constant temperatures with various commensurations and nanotube lengths clarifies and resolves questions and differences raised by previous simulation results.
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Modern computational chemistry and drug discovery: structure generating programs
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TL;DR: De novo methods have been used to modify and significantly improve the binding affinity of an HIV protease inhibitor and de novo algorithms that generate only synthetically feasible structures have also been reported.
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