Search Techniques for Rational Drug Design (2007)
P. W. Finn, L.E. Kavraki, J. C. Latombe, R. Motwani, S. Venkatasubramanian
Pharmaceutical drug design is a long and expensive process. Early selection of promising molecules can dramatically improve this process, but this selection is often similar to searching for a needle...
ized Pharmacophore Identification for Drug Design (2007)
P. W. Finn, L. E. Kavraki, R. Motwani, C. Shelton, S. Venkatasubramanian, A. Yao
This paper describes a randomized approach for finding invariants in a set of flexible ligands (drug molecules) that underlies an integrated software system called RAPID currently under development....
Efficient Clustering of Molecular Conformations (2007)
B. Cook, L.E. Kavraki, R. Motwani
) B. COOK L. E. KAVRAKI R. MOTWANI y During the process of pharmaceutical drug design, computational chemists often compute different lowenergy conformations of small drug molecules (ligands). Such...
Algorithms for structural comparison and statistical analysis of 3D protein motifs (2005)
B. Y. Chen, V. Y. Fofanov, D. M. Kristensen, M. Kimmel, O. Lichtarge, L. E. Kavraki, ...
The comparison of structural subsites in proteins is increasingly relevant to the prediction of their biological function. To address this problem, we present the Match Augmentation algorithm (MA)....
A Single Universal Force Field Can Uniquely Orient Non-Symmetric Parts (1999)
Ohringer Donald Kavraki, B. R. Donald, L. E. Kavraki, F. Lamiraux
Recent work in parts handling advocates the investigation of a new generation of devices for parts feeding, sorting, positioning, and assembly. Unlike robot grippers, conveyor belts, or vibratory...
A Single Universal Force Field Can Uniquely Orient Non-Symmetric Parts (1999)
B.R. Donald, L.E.Kavraki, F. Lamiraux
Recent work in parts handling advocates the investigation of a new generation of devices for parts feeding, sorting, positioning, and assembly. Unlike robot grippers, conveyor belts, or vibratory...
Rapid: Randomized pharmacophore identification for drug design (1997)
P. W. Finn, L. E. Kavraki, R. Motwani, C. Shelton, S. Venkatasubramanian, ...
This paper describes a randomized approach for finding invariants in a set of flexible ligands (drug molecules) that underlies an integrated software system called RAPID currently under development....
Rapid: randomized pharmacophore identi cation for drug design (1997)
P. W. Finn, L. E. Kavraki, R. Motwani, C. Shelton, S. Venkatasubramanian, ...
This paper describes a randomized approach for nding invariants in a set of exible and chemically distinct ligands (drug molecules) that underlies an integrated software system called RAPID currently...
RAPID: Randomized Pharmacophore Identification for Drug Design (1997)
Kavraki Latombe, P. W. Finn, L. E. Kavraki, R. Motwani, C. Shelton, S. Venkatasubramanian, ...
This paper describes a randomized approach for finding invariants in a set of flexible ligands (drug molecules) that underlies an integrated software system called RAPID currently under development....
RAPID: Randomized Pharmacophore Identification for Drug Design (1997)
Finn Kavraki Latombe, P. W. Finn, L. E. Kavraki, R. Motwani, C. Shelton, ...
This paper describes a randomized approach for finding invariants in a set of flexible and chemically distinct ligands (drug molecules) that underlies an integrated software system called RAPID...
RAPID: Randomized Pharmacophore Identification for Drug Design (1997)
L. E. Kavraki, R. Motwani, C. Shelton, S. Venkatasubramanian
This paper considers the following problem: Given a set of ligands that interact with the same receptor, find geometric invariants of these ligands, i.e., a set of features embedded in !
RAPID: Randomized Pharmacophore Identification for Drug Design (1997)
Kavraki Latombe, P. W. Finn, L. E. Kavraki, R. Motwani, C. Shelton, S. Venkatasubramanian, ...
This paper describes a randomized approach for finding invariants in a set of flexible ligands (drug molecules) that underlies an integrated software system called RAPID currently under development....
RAPID: Randomized Pharmacophore Identification for Drug Design (1997)
P. W. Finn, L.E. Kavraki, R. Motwani, C. Shelton, S. Venkatasubramanian, ...
This paper describes a randomized approach for finding invariants in a set of flexible ligands (drug molecules) that underlies an integrated software system called RAPID currently under development....
RAPID: Randomized Pharmacophore Identification for Drug Design (1997)
P. W. Finn, L. E. Kavraki, R. Motwani, C. Shelton, S. Venkatasubramanian, ...
This paper describes a randomized approach for finding invariants in a set of flexible and chemically distinct ligands (drug molecules) that underlies an integrated software system called RAPID...