Journal ArticleDOI
Prediction of Physicochemical Parameters by Atomic Contributions.
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This article is published in ChemInform.The article was published on 1999-11-30. It has received 117 citations till now.read more
Citations
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Journal ArticleDOI
The Medicinal Chemist's Toolbox: An Analysis of Reactions Used in the Pursuit of Drug Candidates
TL;DR: The reaction types used in the pursuit of novel drug candidates are analyzed to evaluate their frequency of occurrence, alongside other factors such as drug likeness, chirality, and the number of steps to each derivative.
Journal ArticleDOI
Property distributions: differences between drugs, natural products, and molecules from combinatorial chemistry.
Miklos Feher,Jonathan M. Schmidt +1 more
TL;DR: It is suggested that by mimicking certain distribution properties of natural compounds, combinatorial products might be made that are substantially more diverse and have greater biological relevance.
Journal ArticleDOI
Calculation of molecular lipophilicity: State-of-the-art and comparison of log P methods on more than 96,000 compounds.
TL;DR: The state-of-the-art in development of log P prediction approaches falling in two major categories: substructure-based and property-based methods are reviewed and a simple equation based on the number of carbon atoms, NC, and thenumber of hetero atoms, NHET is proposed.
Book
An Introduction to Chemoinformatics
TL;DR: This book aims to provide an introduction to the major techniques of chemoinformatics, including the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models.
Proceedings Article
Graph convolutional policy network for goal-directed molecular graph generation
TL;DR: The authors proposed Graph Convolutional Policy Network (GCPN), a general graph convolutional network based model for goal-directed graph generation through reinforcement learning, which is trained to optimize domain-specific rewards and adversarial loss through policy gradient, and acts in an environment that incorporates domain specific rules.
References
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Journal ArticleDOI
Prediction of Physicochemical Parameters by Atomic Contributions
TL;DR: A new atom type classification system for use in atom-based calculation of partition coefficient (log P) and molar refractivity (MR) designed in part to address published concerns of previous atomic methods is presented.